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ENAMINE-ZINC05262724

 MMsINC code: MMs01604072
Type: Neutral
Formula: C21H23N3O2S
SMILES:   S(CC(=O)NC(CCC)c1ccccc1)c1oc(nn1)-c1ccccc1C
InChI:   InChI=1/C21H23N3O2S/c1-3-9-18(16-11-5-4-6-12-16)22-19(25)14-27-21-24-23-20(26-21)17-13-8-7-10-15(17)2/h4-8,10-13,18H,3,9,14H2,1-2H3,(H,22,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=85.1389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -8.43364  SlogP: 4.89022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378757  Sterimol/B1: 2.36917  Sterimol/B2: 2.49629  Sterimol/B3: 4.98621
  Sterimol/B4: 9.02545  Sterimol/L: 20.5049 
 
 Surface and Volume Properties
  Accessible surface: 692.454  Positive charged surface: 401.129  Negative charged surface: 291.325  Volume: 369
  Hydrophobic surface: 545.962  Hydrophilic surface: 146.492
 
 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.