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IFLAB-ZINC04275237

 MMsINC code: MMs02033962
Type: Neutral
Formula: C17H13Cl2N3O2S
SMILES:   Clc1cc(cc(Cl)c1)C(=O)Nc1sc2c(CCN(C2)C(=O)C)c1C#N
InChI:   InChI=1/C17H13Cl2N3O2S/c1-9(23)22-3-2-13-14(7-20)17(25-15(13)8-22)21-16(24)10-4-11(18)6-12(19)5-10/h4-6H,2-3,8H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=70.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.282 g/mol  logS: -5.52368  SlogP: 4.34985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239112  Sterimol/B1: 2.35903  Sterimol/B2: 2.94976  Sterimol/B3: 4.26273
  Sterimol/B4: 7.66887  Sterimol/L: 17.4544 
 
 Surface and Volume Properties
  Accessible surface: 608.223  Positive charged surface: 269.374  Negative charged surface: 338.85  Volume: 328.125
  Hydrophobic surface: 463.852  Hydrophilic surface: 144.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.