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ASINEX-ZINC01327123

 MMsINC code: MMs00235719
Type: Neutral
Formula: C18H23ClN4OS
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=S)NCC1OCCC1
InChI:   InChI=1/C18H23ClN4OS/c19-13-3-4-15-16(10-13)22-17(21-15)12-5-7-23(8-6-12)18(25)20-11-14-2-1-9-24-14/h3-4,10,12,14H,1-2,5-9,11H2,(H,20,25)(H,21,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=51.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.928 g/mol  logS: -4.88906  SlogP: 3.4492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564642  Sterimol/B1: 2.98779  Sterimol/B2: 3.21068  Sterimol/B3: 4.82211
  Sterimol/B4: 6.60884  Sterimol/L: 20.2814 
 
 Surface and Volume Properties
  Accessible surface: 647.488  Positive charged surface: 408.169  Negative charged surface: 239.318  Volume: 348.375
  Hydrophobic surface: 536.094  Hydrophilic surface: 111.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.