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ASINEX-ZINC00907773

 MMsINC code: MMs00215612
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)NCc1ccccc1)NC2=O
InChI:   InChI=1/C19H19N3O2S2/c23-15(20-10-12-6-2-1-3-7-12)11-25-19-21-17(24)16-13-8-4-5-9-14(13)26-18(16)22-19/h1-3,6-7H,4-5,8-11H2,(H,20,23)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=27.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -6.23358  SlogP: 3.67374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256657  Sterimol/B1: 2.56903  Sterimol/B2: 3.61545  Sterimol/B3: 3.64895
  Sterimol/B4: 7.22659  Sterimol/L: 19.6465 
 
 Surface and Volume Properties
  Accessible surface: 653.406  Positive charged surface: 396.699  Negative charged surface: 256.707  Volume: 348.5
  Hydrophobic surface: 488.814  Hydrophilic surface: 164.592
 
 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.