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IFLAB-ZINC05255381

 MMsINC code: MMs02085346
Type: Neutral
Formula: C18H18ClN3O4S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2c(CCN(C2)C(OC)=O)c1C(=O)NC
InChI:   InChI=1/C18H18ClN3O4S/c1-20-16(24)14-12-7-8-22(18(25)26-2)9-13(12)27-17(14)21-15(23)10-3-5-11(19)6-4-10/h3-6H,7-9H2,1-2H3,(H,20,24)(H,21,23)

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Potential Energy
Epot(MMFF94)=61.8074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.878 g/mol  logS: -4.65405  SlogP: 3.40427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343179  Sterimol/B1: 2.10062  Sterimol/B2: 3.43063  Sterimol/B3: 3.59998
  Sterimol/B4: 9.31316  Sterimol/L: 19.7485 
 
 Surface and Volume Properties
  Accessible surface: 648.585  Positive charged surface: 401.68  Negative charged surface: 246.905  Volume: 351.375
  Hydrophobic surface: 530.013  Hydrophilic surface: 118.572
 
 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.