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ASINEX-ZINC04849222

 MMsINC code: MMs00379612
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)C)cc1)c1nc2c(cc1CC)cccc2
InChI:   InChI=1/C21H21N3O2S/c1-3-15-12-16-6-4-5-7-19(16)24-21(15)27-13-20(26)23-18-10-8-17(9-11-18)22-14(2)25/h4-12H,3,13H2,1-2H3,(H,22,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=100.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -6.18765  SlogP: 4.48637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021077  Sterimol/B1: 2.30064  Sterimol/B2: 2.55896  Sterimol/B3: 4.29801
  Sterimol/B4: 9.21898  Sterimol/L: 21.1294 
 
 Surface and Volume Properties
  Accessible surface: 672.5  Positive charged surface: 405.566  Negative charged surface: 261.813  Volume: 361.875
  Hydrophobic surface: 518.006  Hydrophilic surface: 154.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.