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PUBCHEM-ZINC05882374

 MMsINC code: MMs03427033
Type: Neutral
Formula: C15H17Cl2N3O2S
SMILES:   Clc1cc(Sc2n(C)c(nc2C(C)C)COC(=O)N)cc(Cl)c1
InChI:   InChI=1/C15H17Cl2N3O2S/c1-8(2)13-14(20(3)12(19-13)7-22-15(18)21)23-11-5-9(16)4-10(17)6-11/h4-6,8H,7H2,1-3H3,(H2,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.292 g/mol  logS: -5.3859  SlogP: 5.2224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207103  Sterimol/B1: 2.42867  Sterimol/B2: 3.73776  Sterimol/B3: 4.23539
  Sterimol/B4: 9.77053  Sterimol/L: 15.0783 
 
 Surface and Volume Properties
  Accessible surface: 595.668  Positive charged surface: 311.6  Negative charged surface: 284.068  Volume: 320.375
  Hydrophobic surface: 424.361  Hydrophilic surface: 171.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.