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IFLAB-ZINC05255532

 MMsINC code: MMs02085430
Type: Neutral
Formula: C17H13Cl2N3O3S
SMILES:   Clc1ccc(Cl)cc1C(=O)Nc1sc2c(CCN(C2)C(OC)=O)c1C#N
InChI:   InChI=1/C17H13Cl2N3O3S/c1-25-17(24)22-5-4-10-12(7-20)16(26-14(10)8-22)21-15(23)11-6-9(18)2-3-13(11)19/h2-3,6H,4-5,8H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=68.7063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.281 g/mol  logS: -5.59314  SlogP: 4.56975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289805  Sterimol/B1: 2.44175  Sterimol/B2: 3.2714  Sterimol/B3: 4.60849
  Sterimol/B4: 7.70176  Sterimol/L: 18.4997 
 
 Surface and Volume Properties
  Accessible surface: 621.903  Positive charged surface: 326.479  Negative charged surface: 295.424  Volume: 336.625
  Hydrophobic surface: 489.579  Hydrophilic surface: 132.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.