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ASINEX-ZINC01339790

 MMsINC code: MMs00239362
Type: Neutral
Formula: C19H21N3O2S2
SMILES:   s1cccc1CN(CC=1NC(=O)c2c3CCCCc3sc2N=1)C(=O)CC
InChI:   InChI=1/C19H21N3O2S2/c1-2-16(23)22(10-12-6-5-9-25-12)11-15-20-18(24)17-13-7-3-4-8-14(13)26-19(17)21-15/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,21,24)

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Potential Energy
Epot(MMFF94)=46.0095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.528 g/mol  logS: -5.09555  SlogP: 4.16694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959762  Sterimol/B1: 2.19353  Sterimol/B2: 4.13717  Sterimol/B3: 4.58994
  Sterimol/B4: 8.70333  Sterimol/L: 18.1411 
 
 Surface and Volume Properties
  Accessible surface: 628.828  Positive charged surface: 386.503  Negative charged surface: 242.325  Volume: 355.5
  Hydrophobic surface: 512.578  Hydrophilic surface: 116.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.