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CHEMSTAR-ZINC00565280

 MMsINC code: MMs01075773
Type: Neutral
Formula: C16H14ClNO3S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(CC)C1=O)cccc2
InChI:   InChI=1/C16H14ClNO3S/c1-2-18-11-6-4-3-5-10(11)16(21,15(18)20)9-12(19)13-7-8-14(17)22-13/h3-8,21H,2,9H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=66.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.811 g/mol  logS: -4.56144  SlogP: 3.5401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121496  Sterimol/B1: 2.42833  Sterimol/B2: 3.47634  Sterimol/B3: 5.26874
  Sterimol/B4: 8.24761  Sterimol/L: 14.9674 
 
 Surface and Volume Properties
  Accessible surface: 534.933  Positive charged surface: 253.056  Negative charged surface: 281.878  Volume: 291.375
  Hydrophobic surface: 441.236  Hydrophilic surface: 93.697
 
 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.