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CHEMDIV-ZINC06920286

 MMsINC code: MMs01063355
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ncn(c1)CC(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C17H22N4O3S/c1-2-14-6-5-7-15(10-14)19-16(22)11-20-12-17(18-13-20)25(23,24)21-8-3-4-9-21/h5-7,10,12-13H,2-4,8-9,11H2,1H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=76.9352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -3.64588  SlogP: 2.13507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365849  Sterimol/B1: 3.5227  Sterimol/B2: 3.70477  Sterimol/B3: 4.36671
  Sterimol/B4: 5.14907  Sterimol/L: 20.3764 
 
 Surface and Volume Properties
  Accessible surface: 635.075  Positive charged surface: 435.887  Negative charged surface: 199.188  Volume: 335.25
  Hydrophobic surface: 494.081  Hydrophilic surface: 140.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.