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CHEMDIV-ZINC06771719

 MMsINC code: MMs01019313
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N(CC(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C17H18N4O3S2/c1-12(13-7-4-3-5-8-13)18-16(22)11-21(2)26(23,24)15-10-6-9-14-17(15)20-25-19-14/h3-10,12H,11H2,1-2H3,(H,18,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=81.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -4.07587  SlogP: 2.2847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115942  Sterimol/B1: 2.09384  Sterimol/B2: 4.40415  Sterimol/B3: 6.40864
  Sterimol/B4: 6.73333  Sterimol/L: 14.9412 
 
 Surface and Volume Properties
  Accessible surface: 564.893  Positive charged surface: 336.394  Negative charged surface: 228.498  Volume: 337.75
  Hydrophobic surface: 407.901  Hydrophilic surface: 156.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.