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CHEMBRIDGE-ZINC02865551

 MMsINC code: MMs00729336
Type: Neutral
Formula: C20H21N3OS
SMILES:   S(C\C=C\c1ccccc1)c1nnc(n1CC)-c1ccc(OC)cc1
InChI:   InChI=1/C20H21N3OS/c1-3-23-19(17-11-13-18(24-2)14-12-17)21-22-20(23)25-15-7-10-16-8-5-4-6-9-16/h4-14H,3,15H2,1-2H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -6.8375  SlogP: 5.0455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273976  Sterimol/B1: 2.51873  Sterimol/B2: 3.31231  Sterimol/B3: 4.12749
  Sterimol/B4: 6.73855  Sterimol/L: 22.2706 
 
 Surface and Volume Properties
  Accessible surface: 640.653  Positive charged surface: 392.452  Negative charged surface: 248.201  Volume: 349
  Hydrophobic surface: 531.334  Hydrophilic surface: 109.319
 
 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: 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.