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CHEMDIV-ZINC06771484

 MMsINC code: MMs01019282
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(cc1C)C)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c1-12-3-4-15(13(2)9-12)20-17(22)14-5-7-21(8-6-14)25(23,24)16-10-18-11-19-16/h3-4,9-11,14H,5-8H2,1-2H3,(H,18,19)(H,20,22)

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Potential Energy
Epot(MMFF94)=80.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -3.1536  SlogP: 2.06594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300268  Sterimol/B1: 3.45738  Sterimol/B2: 3.62921  Sterimol/B3: 3.74054
  Sterimol/B4: 5.06322  Sterimol/L: 19.3782 
 
 Surface and Volume Properties
  Accessible surface: 613.904  Positive charged surface: 401.561  Negative charged surface: 212.344  Volume: 331.25
  Hydrophobic surface: 466.155  Hydrophilic surface: 147.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.