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ENAMINE-ZINC04948419

 MMsINC code: MMs01568941
Type: Neutral
Formula: C21H29N3O2S
SMILES:   S(C(C(=O)NCC1CCCCC1)C)C1=Nc2c(cccc2)C(=O)N1C(C)C
InChI:   InChI=1/C21H29N3O2S/c1-14(2)24-20(26)17-11-7-8-12-18(17)23-21(24)27-15(3)19(25)22-13-16-9-5-4-6-10-16/h7-8,11-12,14-16H,4-6,9-10,13H2,1-3H3,(H,22,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.548 g/mol  logS: -6.46187  SlogP: 4.3565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401826  Sterimol/B1: 2.30574  Sterimol/B2: 2.56232  Sterimol/B3: 5.3999
  Sterimol/B4: 9.40182  Sterimol/L: 18.0419 
 
 Surface and Volume Properties
  Accessible surface: 675.226  Positive charged surface: 454.25  Negative charged surface: 220.976  Volume: 382.625
  Hydrophobic surface: 539.134  Hydrophilic surface: 136.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.