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PUBCHEM-ZINC06059717

 MMsINC code: MMs03517808
Type: Neutral
Formula: C11H11ClN4OS
SMILES:   Clc1ccccc1CC1SC(=NC1=O)N=C(N)N
InChI:   InChI=1/C11H11ClN4OS/c12-7-4-2-1-3-6(7)5-8-9(17)15-11(18-8)16-10(13)14/h1-4,8H,5H2,(H4,13,14,15,16,17)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-0.747694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.755 g/mol  logS: -4.54081  SlogP: 1.15387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371667  Sterimol/B1: 2.5317  Sterimol/B2: 2.70709  Sterimol/B3: 3.32477
  Sterimol/B4: 6.4457  Sterimol/L: 14.8115 
 
 Surface and Volume Properties
  Accessible surface: 472.205  Positive charged surface: 242.272  Negative charged surface: 229.933  Volume: 238.125
  Hydrophobic surface: 238.864  Hydrophilic surface: 233.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03517809
PUBCHEM-ZINC06059717