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MAYBRIDGE-ZINC02163267

MMsINC code: MMs02159440

Type: Neutral
Formula: C17H21Cl2N3O2S
SMILES:   Clc1cc(NC(=O)NCCSCc2oc(cc2)CN(C)C)ccc1Cl
InChI:   InChI=1/C17H21Cl2N3O2S/c1-22(2)10-13-4-5-14(24-13)11-25-8-7-20-17(23)21-12-3-6-15(18)16(19)9-12/h3-6,9H,7-8,10-11H2,1-2H3,(H2,20,21,23)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.5612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.346 g/mol  logS: -5.43249  SlogP: 5.2357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199579  Sterimol/B1: 2.14025  Sterimol/B2: 2.77715  Sterimol/B3: 4.73434
  Sterimol/B4: 5.2575  Sterimol/L: 23.5081 
 
 Surface and Volume Properties
  Accessible surface: 700.289  Positive charged surface: 425.926  Negative charged surface: 274.364  Volume: 362
  Hydrophobic surface: 576.294  Hydrophilic surface: 123.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02159441
MAYBRIDGE-ZINC02163267