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NCID-ZINC04430226

 MMsINC code: MMs02388142
Type: Neutral
Formula: C7H8ClN4S+
SMILES:   Clc1[nH+]c2ncnc(SCC)c2[nH]1
InChI:   InChI=1/C7H7ClN4S/c1-2-13-6-4-5(9-3-10-6)12-7(8)11-4/h3H,2H2,1H3,(H,9,10,11,12)/p+1

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Potential Energy
Epot(MMFF94)=-11.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.688 g/mol  logS: -4.44345  SlogP: 1.5374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174932  Sterimol/B1: 2.37612  Sterimol/B2: 2.37613  Sterimol/B3: 3.86321
  Sterimol/B4: 5.59976  Sterimol/L: 12.9246 
 
 Surface and Volume Properties
  Accessible surface: 401.102  Positive charged surface: 243.123  Negative charged surface: 157.979  Volume: 180.5
  Hydrophobic surface: 198.361  Hydrophilic surface: 202.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02388143
NCID-ZINC04430226