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IFLAB-ZINC05143366

 MMsINC code: MMs02070158
Type: Neutral
Formula: C18H15N7OS2
SMILES:   s1c(nnc1NC(=O)CSc1nnc(cc1)-c1ccc(-n2nccc2)cc1)C
InChI:   InChI=1/C18H15N7OS2/c1-12-21-24-18(28-12)20-16(26)11-27-17-8-7-15(22-23-17)13-3-5-14(6-4-13)25-10-2-9-19-25/h2-10H,11H2,1H3,(H,20,24,26)

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Potential Energy
Epot(MMFF94)=103.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.498 g/mol  logS: -5.92824  SlogP: 3.22002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00172554  Sterimol/B1: 2.37568  Sterimol/B2: 2.51216  Sterimol/B3: 3.49375
  Sterimol/B4: 5.99194  Sterimol/L: 24.8291 
 
 Surface and Volume Properties
  Accessible surface: 679.575  Positive charged surface: 332.042  Negative charged surface: 341.998  Volume: 358.25
  Hydrophobic surface: 475.439  Hydrophilic surface: 204.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.