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NCID-ZINC04768937

 MMsINC code: MMs02401658
Type: Neutral
Formula: C10H12N4OS
SMILES:   S=C1N=CNc2n(cnc12)C1CCCC1O
InChI:   InChI=1/C10H12N4OS/c15-7-3-1-2-6(7)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.299 g/mol  logS: -2.85503  SlogP: 1.1938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157125  Sterimol/B1: 2.46719  Sterimol/B2: 3.38004  Sterimol/B3: 4.44046
  Sterimol/B4: 5.74962  Sterimol/L: 12.8474 
 
 Surface and Volume Properties
  Accessible surface: 424.499  Positive charged surface: 269.537  Negative charged surface: 154.962  Volume: 211
  Hydrophobic surface: 218.583  Hydrophilic surface: 205.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.