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IFLAB-ZINC05255258

 MMsINC code: MMs02085290
Type: Neutral
Formula: C17H16ClN3O4S
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc2c(CCN(C2)C(OC)=O)c1C(=O)N
InChI:   InChI=1/C17H16ClN3O4S/c1-25-17(24)21-6-5-11-12(8-21)26-16(13(11)14(19)22)20-15(23)9-3-2-4-10(18)7-9/h2-4,7H,5-6,8H2,1H3,(H2,19,22)(H,20,23)

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Potential Energy
Epot(MMFF94)=57.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.851 g/mol  logS: -4.76004  SlogP: 3.14357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334951  Sterimol/B1: 2.49531  Sterimol/B2: 2.56865  Sterimol/B3: 4.55305
  Sterimol/B4: 7.81801  Sterimol/L: 18.5154 
 
 Surface and Volume Properties
  Accessible surface: 623.978  Positive charged surface: 363.301  Negative charged surface: 260.677  Volume: 332.25
  Hydrophobic surface: 455.18  Hydrophilic surface: 168.798
 
 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.