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PUBCHEM-ZINC06934552

 MMsINC code: MMs03907577
Type: Neutral
Formula: C19H19ClN5O2S+
SMILES:   Clc1ccc(cc1)-c1[n+](CC)c(SCC(=O)N\N=C\c2ccccc2O)n[nH]1
InChI:   InChI=1/C19H18ClN5O2S/c1-2-25-18(13-7-9-15(20)10-8-13)23-24-19(25)28-12-17(27)22-21-11-14-5-3-4-6-16(14)26/h3-11H,2,12H2,1H3,(H2,21,22,26,27)/p+1

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Potential Energy
Epot(MMFF94)=114.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.913 g/mol  logS: -7.04106  SlogP: 3.2519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013732  Sterimol/B1: 2.09931  Sterimol/B2: 2.5599  Sterimol/B3: 4.36002
  Sterimol/B4: 6.22565  Sterimol/L: 24.0107 
 
 Surface and Volume Properties
  Accessible surface: 692.475  Positive charged surface: 394.038  Negative charged surface: 298.438  Volume: 373.625
  Hydrophobic surface: 468.652  Hydrophilic surface: 223.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.