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CHEMDIV-ZINC05135432

 MMsINC code: MMs00990950
Type: Neutral
Formula: C21H14Cl2N2OS
SMILES:   Clc1ccccc1NC(=O)c1[nH]c2c(cccc2)c1Sc1ccc(Cl)cc1
InChI:   InChI=1/C21H14Cl2N2OS/c22-13-9-11-14(12-10-13)27-20-15-5-1-3-7-17(15)24-19(20)21(26)25-18-8-4-2-6-16(18)23/h1-12,24H,(H,25,26)

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Potential Energy
Epot(MMFF94)=88.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.328 g/mol  logS: -8.11153  SlogP: 6.8782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795457  Sterimol/B1: 3.34128  Sterimol/B2: 3.63731  Sterimol/B3: 4.98888
  Sterimol/B4: 9.62165  Sterimol/L: 15.6833 
 
 Surface and Volume Properties
  Accessible surface: 643.964  Positive charged surface: 264.047  Negative charged surface: 377.149  Volume: 357.375
  Hydrophobic surface: 601.088  Hydrophilic surface: 42.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.