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ENAMINE-ZINC03498955

 MMsINC code: MMs01475619
Type: Neutral
Formula: C13H14ClN5O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NC(=O)N)n1CC
InChI:   InChI=1/C13H14ClN5O2S/c1-2-19-11(8-3-5-9(14)6-4-8)17-18-13(19)22-7-10(20)16-12(15)21/h3-6H,2,7H2,1H3,(H3,15,16,20,21)

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Potential Energy
Epot(MMFF94)=40.6753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.807 g/mol  logS: -5.75478  SlogP: 2.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130529  Sterimol/B1: 2.18613  Sterimol/B2: 2.48353  Sterimol/B3: 3.42948
  Sterimol/B4: 7.03161  Sterimol/L: 19.8058 
 
 Surface and Volume Properties
  Accessible surface: 560.447  Positive charged surface: 296.83  Negative charged surface: 263.617  Volume: 285.875
  Hydrophobic surface: 311.493  Hydrophilic surface: 248.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.