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CHEMDIV-ZINC04929845

 MMsINC code: MMs00969552
Type: Neutral
Formula: C17H22N4O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)c1ccccc1)c1nc[nH]c1
InChI:   InChI=1/C17H22N4O3S/c1-13(14-5-3-2-4-6-14)20-17(22)15-7-9-21(10-8-15)25(23,24)16-11-18-12-19-16/h2-6,11-13,15H,7-10H2,1H3,(H,18,19)(H,20,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=60.9632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.454 g/mol  logS: -2.79046  SlogP: 1.7833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600362  Sterimol/B1: 2.48558  Sterimol/B2: 2.72244  Sterimol/B3: 4.99899
  Sterimol/B4: 6.34689  Sterimol/L: 18.4705 
 
 Surface and Volume Properties
  Accessible surface: 613.504  Positive charged surface: 394.896  Negative charged surface: 218.608  Volume: 332.875
  Hydrophobic surface: 446.096  Hydrophilic surface: 167.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.