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IFLAB-ZINC04326488

 MMsINC code: MMs02041632
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1c2CC(CCc2c(C(=O)NC)c1NC(=O)c1cc2scnc2cc1)C
InChI:   InChI=1/C19H19N3O2S2/c1-10-3-5-12-14(7-10)26-19(16(12)18(24)20-2)22-17(23)11-4-6-13-15(8-11)25-9-21-13/h4,6,8-10H,3,5,7H2,1-2H3,(H,20,24)(H,22,23)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=74.6342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -5.75515  SlogP: 4.09444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211741  Sterimol/B1: 2.6665  Sterimol/B2: 2.90488  Sterimol/B3: 3.5455
  Sterimol/B4: 8.19097  Sterimol/L: 19.387 
 
 Surface and Volume Properties
  Accessible surface: 626.668  Positive charged surface: 404.585  Negative charged surface: 222.083  Volume: 346.5
  Hydrophobic surface: 477.186  Hydrophilic surface: 149.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.