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CHEMBRIDGE-ZINC00528619

 MMsINC code: MMs00631168
Type: Neutral
Formula: C17H14ClNO3S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(CC=C)C1=O)cccc2
InChI:   InChI=1/C17H14ClNO3S/c1-2-9-19-12-6-4-3-5-11(12)17(22,16(19)21)10-13(20)14-7-8-15(18)23-14/h2-8,22H,1,9-10H2/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=70.7195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.822 g/mol  logS: -4.73046  SlogP: 3.7062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13048  Sterimol/B1: 2.097  Sterimol/B2: 3.76346  Sterimol/B3: 4.98862
  Sterimol/B4: 9.52378  Sterimol/L: 14.9217 
 
 Surface and Volume Properties
  Accessible surface: 558.56  Positive charged surface: 253.769  Negative charged surface: 304.791  Volume: 301.875
  Hydrophobic surface: 432.884  Hydrophilic surface: 125.676
 
 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.