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ENAMINE-ZINC03351742

 MMsINC code: MMs01390068
Type: Neutral
Formula: C14H14ClN3O3S
SMILES:   Clc1ccc(SCC(=O)C=2C(=O)N(C)C(=O)N(C)C=2N)cc1
InChI:   InChI=1/C14H14ClN3O3S/c1-17-12(16)11(13(20)18(2)14(17)21)10(19)7-22-9-5-3-8(15)4-6-9/h3-6H,7,16H2,1-2H3

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Potential Energy
Epot(MMFF94)=32.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.803 g/mol  logS: -4.13816  SlogP: 1.6953  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00888464  Sterimol/B1: 2.52935  Sterimol/B2: 2.71109  Sterimol/B3: 3.43814
  Sterimol/B4: 6.06572  Sterimol/L: 17.0172 
 
 Surface and Volume Properties
  Accessible surface: 541.157  Positive charged surface: 315.805  Negative charged surface: 225.352  Volume: 286.375
  Hydrophobic surface: 377.094  Hydrophilic surface: 164.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.