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ASINEX-ZINC00420365

 MMsINC code: MMs00133168
Type: Neutral
Formula: C14H17ClN4S
SMILES:   Clc1ccc(cc1)-c1n[nH]c(NC(=S)NCC(C)C)c1
InChI:   InChI=1/C14H17ClN4S/c1-9(2)8-16-14(20)17-13-7-12(18-19-13)10-3-5-11(15)6-4-10/h3-7,9H,8H2,1-2H3,(H3,16,17,18,19,20)

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Potential Energy
Epot(MMFF94)=89.3567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.837 g/mol  logS: -5.25235  SlogP: 3.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026091  Sterimol/B1: 2.57701  Sterimol/B2: 3.28268  Sterimol/B3: 3.99555
  Sterimol/B4: 6.41417  Sterimol/L: 18.0124 
 
 Surface and Volume Properties
  Accessible surface: 546.599  Positive charged surface: 294.143  Negative charged surface: 252.456  Volume: 285.25
  Hydrophobic surface: 361.08  Hydrophilic surface: 185.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.