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NANOSIN-ZINC02030488

 MMsINC code: MMs02202042
Type: Neutral
Formula: C8H11NS
SMILES:   S(CCC)c1ccncc1
InChI:   InChI=1/C8H11NS/c1-2-7-10-8-3-5-9-6-4-8/h3-6H,2,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.249 g/mol  logS: -1.67712  SlogP: 2.5837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268483  Sterimol/B1: 2.37548  Sterimol/B2: 2.37626  Sterimol/B3: 3.70938
  Sterimol/B4: 4.14551  Sterimol/L: 12.5254 
 
 Surface and Volume Properties
  Accessible surface: 358.416  Positive charged surface: 247.07  Negative charged surface: 111.347  Volume: 160.75
  Hydrophobic surface: 283.493  Hydrophilic surface: 74.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.