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IFLAB-ZINC04275145

 MMsINC code: MMs02033870
Type: Neutral
Formula: C17H16ClN3O3S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2c(CCN(C2)C(=O)C)c1C(=O)N
InChI:   InChI=1/C17H16ClN3O3S/c1-9(22)21-7-6-12-13(8-21)25-17(14(12)15(19)23)20-16(24)10-2-4-11(18)5-3-10/h2-5H,6-8H2,1H3,(H2,19,23)(H,20,24)

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Potential Energy
Epot(MMFF94)=77.5656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.852 g/mol  logS: -4.69058  SlogP: 2.92367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298737  Sterimol/B1: 2.10003  Sterimol/B2: 2.59726  Sterimol/B3: 4.11459
  Sterimol/B4: 7.81185  Sterimol/L: 18.6585 
 
 Surface and Volume Properties
  Accessible surface: 602.236  Positive charged surface: 315.347  Negative charged surface: 286.889  Volume: 325.25
  Hydrophobic surface: 428.881  Hydrophilic surface: 173.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.