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IBS-ZINC02238671

 MMsINC code: MMs01812596
Type: Neutral
Formula: C16H18N6O2S
SMILES:   s1c(nnc1NC(=O)CCC(=O)Nc1cc2[nH]ncc2cc1)C(C)C
InChI:   InChI=1/C16H18N6O2S/c1-9(2)15-21-22-16(25-15)19-14(24)6-5-13(23)18-11-4-3-10-8-17-20-12(10)7-11/h3-4,7-9H,5-6H2,1-2H3,(H,17,20)(H,18,23)(H,19,22,24)

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Potential Energy
Epot(MMFF94)=64.9536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.426 g/mol  logS: -3.964  SlogP: 2.8952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166718  Sterimol/B1: 2.50153  Sterimol/B2: 2.87571  Sterimol/B3: 4.28894
  Sterimol/B4: 4.9613  Sterimol/L: 21.8863 
 
 Surface and Volume Properties
  Accessible surface: 634.128  Positive charged surface: 392.853  Negative charged surface: 235.592  Volume: 320.375
  Hydrophobic surface: 399.673  Hydrophilic surface: 234.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.