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IFLAB-ZINC05146536

 MMsINC code: MMs02072478
Type: Neutral
Formula: C19H13Cl2N3OS
SMILES:   Clc1ccc(cc1)-c1nc2SC=C(n2c1)CC(=O)Nc1ccc(Cl)cc1
InChI:   InChI=1/C19H13Cl2N3OS/c20-13-3-1-12(2-4-13)17-10-24-16(11-26-19(24)23-17)9-18(25)22-15-7-5-14(21)6-8-15/h1-8,10-11H,9H2,(H,22,25)

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Potential Energy
Epot(MMFF94)=93.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.305 g/mol  logS: -7.13961  SlogP: 5.7898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695414  Sterimol/B1: 3.04141  Sterimol/B2: 4.15534  Sterimol/B3: 5.25495
  Sterimol/B4: 6.35131  Sterimol/L: 17.7497 
 
 Surface and Volume Properties
  Accessible surface: 637.816  Positive charged surface: 260.703  Negative charged surface: 377.113  Volume: 345.375
  Hydrophobic surface: 565.855  Hydrophilic surface: 71.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.