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PUBCHEM-ZINC00578354

 MMsINC code: MMs02709003
Type: Neutral
Formula: C18H21Cl2N3O3S
SMILES:   Clc1cc(Sc2n(CC)c(nc2C(C)C)COC(=O)NC(=O)C)cc(Cl)c1
InChI:   InChI=1/C18H21Cl2N3O3S/c1-5-23-15(9-26-18(25)21-11(4)24)22-16(10(2)3)17(23)27-14-7-12(19)6-13(20)8-14/h6-8,10H,5,9H2,1-4H3,(H,21,24,25)

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Potential Energy
Epot(MMFF94)=54.5613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.356 g/mol  logS: -6.00179  SlogP: 5.7899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748252  Sterimol/B1: 2.50255  Sterimol/B2: 4.33664  Sterimol/B3: 4.61303
  Sterimol/B4: 8.78984  Sterimol/L: 19.9233 
 
 Surface and Volume Properties
  Accessible surface: 676.659  Positive charged surface: 348.94  Negative charged surface: 327.719  Volume: 373.5
  Hydrophobic surface: 510.013  Hydrophilic surface: 166.646
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.