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IFLAB-ZINC04249064

 MMsINC code: MMs02029696
Type: Neutral
Formula: C18H13ClN4OS
SMILES:   Clc1ncc(cc1)C(=O)Nc1cc(ccc1)-c1nc2SC=C(n2c1)C
InChI:   InChI=1/C18H13ClN4OS/c1-11-10-25-18-22-15(9-23(11)18)12-3-2-4-14(7-12)21-17(24)13-5-6-16(19)20-8-13/h2-10H,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=99.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.848 g/mol  logS: -5.55744  SlogP: 4.7748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118601  Sterimol/B1: 2.55551  Sterimol/B2: 2.96395  Sterimol/B3: 5.1188
  Sterimol/B4: 6.27051  Sterimol/L: 19.6351 
 
 Surface and Volume Properties
  Accessible surface: 611.533  Positive charged surface: 280.483  Negative charged surface: 331.05  Volume: 324.375
  Hydrophobic surface: 505.454  Hydrophilic surface: 106.079
 
 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.