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PUBCHEM-ZINC06408604

 MMsINC code: MMs03712095
Type: Neutral
Formula: C17H14Cl2N4O2S
SMILES:   Clc1cc(Cl)cnc1NC(=O)C(SC1=Nc2c(cccc2)C(=O)N1C)C
InChI:   InChI=1/C17H14Cl2N4O2S/c1-9(15(24)22-14-12(19)7-10(18)8-20-14)26-17-21-13-6-4-3-5-11(13)16(25)23(17)2/h3-9H,1-2H3,(H,20,22,24)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=67.9276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.297 g/mol  logS: -5.97864  SlogP: 4.2219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232869  Sterimol/B1: 2.31967  Sterimol/B2: 4.41804  Sterimol/B3: 4.6522
  Sterimol/B4: 5.94557  Sterimol/L: 19.1397 
 
 Surface and Volume Properties
  Accessible surface: 629.987  Positive charged surface: 323.834  Negative charged surface: 306.153  Volume: 340.125
  Hydrophobic surface: 504.123  Hydrophilic surface: 125.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.