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CHEMDIV-ZINC04929857

 MMsINC code: MMs00969557
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(C)c(cc1)C)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c1-12-3-4-15(9-13(12)2)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)=83.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -3.46705  SlogP: 2.06594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394617  Sterimol/B1: 3.38656  Sterimol/B2: 3.62559  Sterimol/B3: 3.99285
  Sterimol/B4: 4.73515  Sterimol/L: 19.3511 
 
 Surface and Volume Properties
  Accessible surface: 613.69  Positive charged surface: 403.786  Negative charged surface: 209.904  Volume: 330.875
  Hydrophobic surface: 462.405  Hydrophilic surface: 151.285
 
 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.