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ENAMINE-ZINC03510084

 MMsINC code: MMs01482199
Type: Neutral
Formula: C17H14Cl2N4O2S
SMILES:   Clc1c(C)c(Cl)cnc1NC(=O)CSC1=Nc2c(cccc2)C(=O)N1C
InChI:   InChI=1/C17H14Cl2N4O2S/c1-9-11(18)7-20-15(14(9)19)22-13(24)8-26-17-21-12-6-4-3-5-10(12)16(25)23(17)2/h3-7H,8H2,1-2H3,(H,20,22,24)

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Potential Energy
Epot(MMFF94)=67.1956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.297 g/mol  logS: -5.8119  SlogP: 4.14182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00496659  Sterimol/B1: 2.5104  Sterimol/B2: 2.5124  Sterimol/B3: 3.94095
  Sterimol/B4: 6.79684  Sterimol/L: 18.9012 
 
 Surface and Volume Properties
  Accessible surface: 626.484  Positive charged surface: 344.784  Negative charged surface: 281.7  Volume: 341.375
  Hydrophobic surface: 498.51  Hydrophilic surface: 127.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.