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NCID-ZINC04429561

 MMsINC code: MMs02387553
Type: Tautomer
Formula: C5H4ClN4S+
SMILES:   Clc1[nH+]c2NC=NC(=S)c2[nH]1
InChI:   InChI=1/C5H3ClN4S/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1H,(H2,7,8,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=0.0118551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.634 g/mol  logS: -3.72105  SlogP: 0.6115  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.38593e-08  Sterimol/B1: 2.33237  Sterimol/B2: 2.33363  Sterimol/B3: 3.19689
  Sterimol/B4: 5.95258  Sterimol/L: 10.6435 
 
 Surface and Volume Properties
  Accessible surface: 331.81  Positive charged surface: 163.456  Negative charged surface: 168.355  Volume: 143
  Hydrophobic surface: 97.3404  Hydrophilic surface: 234.4696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02387552
NCID-ZINC04429561