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ENAMINE-ZINC06077304

 MMsINC code: MMs01652642
Type: Neutral
Formula: C17H15ClN2OS
SMILES:   Clc1ccc(cc1Oc1ncnc2sc3CCCCc3c12)C
InChI:   InChI=1/C17H15ClN2OS/c1-10-6-7-12(18)13(8-10)21-16-15-11-4-2-3-5-14(11)22-17(15)20-9-19-16/h6-9H,2-5H2,1H3

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Potential Energy
Epot(MMFF94)=61.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.839 g/mol  logS: -6.94366  SlogP: 5.32416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107051  Sterimol/B1: 2.4236  Sterimol/B2: 3.34362  Sterimol/B3: 6.5681
  Sterimol/B4: 6.73182  Sterimol/L: 14.5743 
 
 Surface and Volume Properties
  Accessible surface: 542.489  Positive charged surface: 325.007  Negative charged surface: 213.851  Volume: 297.5
  Hydrophobic surface: 480.174  Hydrophilic surface: 62.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.