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KEYORGANICS-ZINC03029502

 MMsINC code: MMs02111386
Type: Neutral
Formula: C19H13Cl2N3OS
SMILES:   Clc1cccc(Cl)c1CO\N=C\c1n2C=CSc2nc1-c1ccccc1
InChI:   InChI=1/C19H13Cl2N3OS/c20-15-7-4-8-16(21)14(15)12-25-22-11-17-18(13-5-2-1-3-6-13)23-19-24(17)9-10-26-19/h1-11H,12H2/b22-11+

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Potential Energy
Epot(MMFF94)=91.3642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.305 g/mol  logS: -7.11694  SlogP: 6.2079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641235  Sterimol/B1: 2.52804  Sterimol/B2: 4.64552  Sterimol/B3: 4.84383
  Sterimol/B4: 10.7381  Sterimol/L: 16.0643 
 
 Surface and Volume Properties
  Accessible surface: 647.171  Positive charged surface: 263.759  Negative charged surface: 383.413  Volume: 345.25
  Hydrophobic surface: 584.047  Hydrophilic surface: 63.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.