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ENAMINE-ZINC02639172

 MMsINC code: MMs01267916
Type: Neutral
Formula: C11H14N2OS2
SMILES:   s1c2c(nc1SCCNCCO)cccc2
InChI:   InChI=1/C11H14N2OS2/c14-7-5-12-6-8-15-11-13-9-3-1-2-4-10(9)16-11/h1-4,12,14H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.378 g/mol  logS: -3.25753  SlogP: 1.9703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147059  Sterimol/B1: 2.56672  Sterimol/B2: 2.74813  Sterimol/B3: 4.01885
  Sterimol/B4: 4.2065  Sterimol/L: 17.0321 
 
 Surface and Volume Properties
  Accessible surface: 495.68  Positive charged surface: 307.878  Negative charged surface: 187.802  Volume: 234.75
  Hydrophobic surface: 352.675  Hydrophilic surface: 143.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01267917
ENAMINE-ZINC02639172