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CHEMDIV-ZINC04904008

 MMsINC code: MMs00962681
Type: Neutral
Formula: C18H20N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C(C)C)C(=O)Nc3ncccc3)ccc2nc1C
InChI:   InChI=1/C18H20N4O3S2/c1-11(2)17(18(23)21-16-6-4-5-9-19-16)22-27(24,25)13-7-8-14-15(10-13)26-12(3)20-14/h4-11,17,22H,1-3H3,(H,19,21,23)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=55.8635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.515 g/mol  logS: -3.68056  SlogP: 2.94132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187899  Sterimol/B1: 2.82927  Sterimol/B2: 4.76601  Sterimol/B3: 5.5768
  Sterimol/B4: 8.30069  Sterimol/L: 15.2881 
 
 Surface and Volume Properties
  Accessible surface: 636.509  Positive charged surface: 356.962  Negative charged surface: 279.547  Volume: 358.25
  Hydrophobic surface: 469.063  Hydrophilic surface: 167.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.