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IFLAB-ZINC04341452

 MMsINC code: MMs02045082
Type: Neutral
Formula: C17H15N7OS2
SMILES:   s1c(nnc1NC(=O)CSc1ncnc2n(ncc12)-c1ccccc1)CC
InChI:   InChI=1/C17H15N7OS2/c1-2-14-22-23-17(27-14)21-13(25)9-26-16-12-8-20-24(15(12)18-10-19-16)11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,21,23,25)

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Potential Energy
Epot(MMFF94)=86.3279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.487 g/mol  logS: -6.51419  SlogP: 2.96017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00985713  Sterimol/B1: 2.2072  Sterimol/B2: 3.58697  Sterimol/B3: 3.73139
  Sterimol/B4: 5.03604  Sterimol/L: 23.4962 
 
 Surface and Volume Properties
  Accessible surface: 660.623  Positive charged surface: 395.811  Negative charged surface: 259.118  Volume: 345.375
  Hydrophobic surface: 449.255  Hydrophilic surface: 211.368
 
 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.