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CHEMDIV-ZINC06738963

 MMsINC code: MMs01007343
Type: Neutral
Formula: C17H17N3O4S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)NCc1occc1)CS(=O)(=O)C2
InChI:   InChI=1/C17H17N3O4S2/c21-16(18-8-13-5-2-6-24-13)11-3-1-4-12(7-11)19-17-20-14-9-26(22,23)10-15(14)25-17/h1-7,14-15H,8-10H2,(H,18,21)(H,19,20)/t14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=65.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.472 g/mol  logS: -4.80403  SlogP: 2.1563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430224  Sterimol/B1: 2.38698  Sterimol/B2: 3.09084  Sterimol/B3: 4.22109
  Sterimol/B4: 7.70193  Sterimol/L: 18.8575 
 
 Surface and Volume Properties
  Accessible surface: 621.786  Positive charged surface: 328.28  Negative charged surface: 293.506  Volume: 332.5
  Hydrophobic surface: 423.065  Hydrophilic surface: 198.721
 
 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.