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ENAMINE-ZINC02656220

 MMsINC code: MMs01279100
Type: Neutral
Formula: C16H14ClN3O3S
SMILES:   Clc1cccc(N2C(=O)C(NNC(=O)c3sccc3)CC2=O)c1C
InChI:   InChI=1/C16H14ClN3O3S/c1-9-10(17)4-2-5-12(9)20-14(21)8-11(16(20)23)18-19-15(22)13-6-3-7-24-13/h2-7,11,18H,8H2,1H3,(H,19,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=99.2508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.825 g/mol  logS: -4.23824  SlogP: 2.27642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110166  Sterimol/B1: 2.30729  Sterimol/B2: 4.27726  Sterimol/B3: 4.47745
  Sterimol/B4: 6.13326  Sterimol/L: 17.3767 
 
 Surface and Volume Properties
  Accessible surface: 581.646  Positive charged surface: 246.539  Negative charged surface: 335.107  Volume: 308.625
  Hydrophobic surface: 454.126  Hydrophilic surface: 127.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.