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CHEMDIV-ZINC02909591

 MMsINC code: MMs00889206
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1c2CC(CCc2c(C(=O)Nc2ccccc2OCC)c1NCc1ccncc1)C
InChI:   InChI=1/C24H27N3O2S/c1-3-29-20-7-5-4-6-19(20)27-23(28)22-18-9-8-16(2)14-21(18)30-24(22)26-15-17-10-12-25-13-11-17/h4-7,10-13,16,26H,3,8-9,14-15H2,1-2H3,(H,27,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.60772  SlogP: 5.79734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170431  Sterimol/B1: 2.26784  Sterimol/B2: 2.50395  Sterimol/B3: 7.26287
  Sterimol/B4: 11.1007  Sterimol/L: 16.4617 
 
 Surface and Volume Properties
  Accessible surface: 751.607  Positive charged surface: 524.64  Negative charged surface: 226.967  Volume: 411.875
  Hydrophobic surface: 648.757  Hydrophilic surface: 102.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.