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IFLAB-ZINC04078701

 MMsINC code: MMs02013833
Type: Neutral
Formula: C13H10ClN3O3S
SMILES:   Clc1cc2sc(nc2cc1)NC(=O)CN1C(=O)CCC1=O
InChI:   InChI=1/C13H10ClN3O3S/c14-7-1-2-8-9(5-7)21-13(15-8)16-10(18)6-17-11(19)3-4-12(17)20/h1-2,5H,3-4,6H2,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=20.3023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.76 g/mol  logS: -3.97468  SlogP: 2.0372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041897  Sterimol/B1: 2.48007  Sterimol/B2: 3.99428  Sterimol/B3: 4.00008
  Sterimol/B4: 6.20653  Sterimol/L: 16.7708 
 
 Surface and Volume Properties
  Accessible surface: 523.261  Positive charged surface: 253.157  Negative charged surface: 270.105  Volume: 264.125
  Hydrophobic surface: 366.222  Hydrophilic surface: 157.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.