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ASINEX-ZINC00887502

 MMsINC code: MMs00208598
Type: Neutral
Formula: C23H21ClN6O2S
SMILES:   Clc1ccccc1CN(C(=O)Cn1nc(nn1)-c1sccc1)CC(=O)NCc1ccccc1
InChI:   InChI=1/C23H21ClN6O2S/c24-19-10-5-4-9-18(19)14-29(15-21(31)25-13-17-7-2-1-3-8-17)22(32)16-30-27-23(26-28-30)20-11-6-12-33-20/h1-12H,13-16H2,(H,25,31)

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Potential Energy
Epot(MMFF94)=93.7368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.98 g/mol  logS: -6.04692  SlogP: 4.1994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689206  Sterimol/B1: 3.48517  Sterimol/B2: 4.63066  Sterimol/B3: 5.60042
  Sterimol/B4: 11.2461  Sterimol/L: 19.3019 
 
 Surface and Volume Properties
  Accessible surface: 785.903  Positive charged surface: 378.632  Negative charged surface: 407.271  Volume: 429.5
  Hydrophobic surface: 648.685  Hydrophilic surface: 137.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.