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CHEMDIV-ZINC04929798

 MMsINC code: MMs00969534
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(cc1)CC)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c1-2-13-3-5-15(6-4-13)20-17(22)14-7-9-21(10-8-14)25(23,24)16-11-18-12-19-16/h3-6,11-12,14H,2,7-10H2,1H3,(H,18,19)(H,20,22)

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Potential Energy
Epot(MMFF94)=73.5309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -3.50835  SlogP: 2.01147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428153  Sterimol/B1: 2.94333  Sterimol/B2: 3.13881  Sterimol/B3: 4.38376
  Sterimol/B4: 4.56359  Sterimol/L: 20.4556 
 
 Surface and Volume Properties
  Accessible surface: 615.884  Positive charged surface: 415.919  Negative charged surface: 199.965  Volume: 331.625
  Hydrophobic surface: 442.245  Hydrophilic surface: 173.639
 
 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.