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NCID-ZINC05010978

 MMsINC code: MMs02427545
Type: Neutral
Formula: C28H35F3N4S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)CCN(CC=C)CC=C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C28H35F3N4S/c1-3-12-32(13-4-2)16-19-34-20-17-33(18-21-34)14-7-15-35-24-8-5-6-9-26(24)36-27-11-10-23(22-25(27)35)28(29,30)31/h3-6,8-11,22H,1-2,7,12-21H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.676 g/mol  logS: -5.83349  SlogP: 6.3013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899581  Sterimol/B1: 2.19671  Sterimol/B2: 4.81131  Sterimol/B3: 7.74192
  Sterimol/B4: 8.04709  Sterimol/L: 20.0409 
 
 Surface and Volume Properties
  Accessible surface: 827.323  Positive charged surface: 505.411  Negative charged surface: 321.912  Volume: 495.875
  Hydrophobic surface: 592.979  Hydrophilic surface: 234.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02427547
NCID-ZINC05010978


MMs02427546
NCID-ZINC05010978