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ASINEX-ZINC01791861

 MMsINC code: MMs00257562
Type: Neutral
Formula: C10H12N2OS
SMILES:   s1c2cc(OCCC)ccc2nc1N
InChI:   InChI=1/C10H12N2OS/c1-2-5-13-7-3-4-8-9(6-7)14-10(11)12-8/h3-4,6H,2,5H2,1H3,(H2,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.285 g/mol  logS: -2.97197  SlogP: 2.6673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132426  Sterimol/B1: 2.37613  Sterimol/B2: 2.37655  Sterimol/B3: 3.64637
  Sterimol/B4: 4.20068  Sterimol/L: 15.3424 
 
 Surface and Volume Properties
  Accessible surface: 429.148  Positive charged surface: 271.416  Negative charged surface: 157.732  Volume: 196.75
  Hydrophobic surface: 292.955  Hydrophilic surface: 136.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.