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CHEMSTAR-ZINC04544046

 MMsINC code: MMs01115916
Type: Neutral
Formula: C21H16ClNO3S
SMILES:   Clc1cc2c(N(Cc3ccccc3)C(=O)C2(O)CC(=O)c2sccc2)cc1
InChI:   InChI=1/C21H16ClNO3S/c22-15-8-9-17-16(11-15)21(26,12-18(24)19-7-4-10-27-19)20(25)23(17)13-14-5-2-1-3-6-14/h1-11,26H,12-13H2/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=87.1488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.882 g/mol  logS: -5.69087  SlogP: 4.9868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185562  Sterimol/B1: 2.36015  Sterimol/B2: 2.88778  Sterimol/B3: 5.33526
  Sterimol/B4: 11.0587  Sterimol/L: 13.7455 
 
 Surface and Volume Properties
  Accessible surface: 611.328  Positive charged surface: 273.42  Negative charged surface: 337.908  Volume: 350.375
  Hydrophobic surface: 537.277  Hydrophilic surface: 74.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.