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CHEMDIV-ZINC03911179

 MMsINC code: MMs00920810
Type: Neutral
Formula: C15H19N3O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCC)CS(=O)(=O)C2
InChI:   InChI=1/C15H19N3O3S2/c1-2-7-16-14(19)10-3-5-11(6-4-10)17-15-18-12-8-23(20,21)9-13(12)22-15/h3-6,12-13H,2,7-9H2,1H3,(H,16,19)(H,17,18)/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=60.8036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.467 g/mol  logS: -3.81354  SlogP: 1.5067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338213  Sterimol/B1: 2.86214  Sterimol/B2: 3.35643  Sterimol/B3: 3.9783
  Sterimol/B4: 6.86434  Sterimol/L: 18.4298 
 
 Surface and Volume Properties
  Accessible surface: 590.498  Positive charged surface: 353.413  Negative charged surface: 237.085  Volume: 308.75
  Hydrophobic surface: 381.672  Hydrophilic surface: 208.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.