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ASINEX-ZINC04177617

 MMsINC code: MMs00315376
Type: Neutral
Formula: C17H20Cl2N2O2S
SMILES:   ClC(Cl)=CC1C(C)(C)C1C(=O)Nc1sc2c(CCCC2)c1C(=O)N
InChI:   InChI=1/C17H20Cl2N2O2S/c1-17(2)9(7-11(18)19)13(17)15(23)21-16-12(14(20)22)8-5-3-4-6-10(8)24-16/h7,9,13H,3-6H2,1-2H3,(H2,20,22)(H,21,23)/t9-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=73.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.331 g/mol  logS: -5.94481  SlogP: 4.36434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113127  Sterimol/B1: 2.57147  Sterimol/B2: 3.54073  Sterimol/B3: 6.93593
  Sterimol/B4: 7.34994  Sterimol/L: 15.6539 
 
 Surface and Volume Properties
  Accessible surface: 622.869  Positive charged surface: 344.514  Negative charged surface: 278.355  Volume: 340
  Hydrophobic surface: 502.158  Hydrophilic surface: 120.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.