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NCID-ZINC04429561

 MMsINC code: MMs02387552
Type: Neutral
Formula: C5H3ClN4S
SMILES:   Clc1[nH]c2c(n1)NC=NC2=S
InChI:   InChI=1/C5H3ClN4S/c6-5-9-2-3(10-5)7-1-8-4(2)11/h1H,(H2,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-1.82727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.626 g/mol  logS: -3.74544  SlogP: 1.1924  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.59334e-07  Sterimol/B1: 2.33203  Sterimol/B2: 2.33397  Sterimol/B3: 3.18796
  Sterimol/B4: 5.73722  Sterimol/L: 10.6925 
 
 Surface and Volume Properties
  Accessible surface: 325.565  Positive charged surface: 134.915  Negative charged surface: 190.649  Volume: 140.875
  Hydrophobic surface: 100.93  Hydrophilic surface: 224.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02387553
NCID-ZINC04429561