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CHEMDIV-ZINC06748097

 MMsINC code: MMs01010418
Type: Neutral
Formula: C16H13ClN4OS2
SMILES:   Clc1cnc(SCC=C)nc1C(=O)Nc1sc2cc(ccc2n1)C
InChI:   InChI=1/C16H13ClN4OS2/c1-3-6-23-15-18-8-10(17)13(20-15)14(22)21-16-19-11-5-4-9(2)7-12(11)24-16/h3-5,7-8H,1,6H2,2H3,(H,19,21,22)

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Potential Energy
Epot(MMFF94)=54.6607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.892 g/mol  logS: -7.02508  SlogP: 4.57852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00751761  Sterimol/B1: 2.7611  Sterimol/B2: 2.92382  Sterimol/B3: 2.97135
  Sterimol/B4: 7.03406  Sterimol/L: 20.5848 
 
 Surface and Volume Properties
  Accessible surface: 630.086  Positive charged surface: 328.56  Negative charged surface: 301.526  Volume: 321.75
  Hydrophobic surface: 439.664  Hydrophilic surface: 190.422
 
 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.