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NCID-ZINC01571012

 MMsINC code: MMs02231225
Type: Neutral
Formula: C13H21NS
SMILES:   S(CCc1ccncc1)CCCCCC
InChI:   InChI=1/C13H21NS/c1-2-3-4-5-11-15-12-8-13-6-9-14-10-7-13/h6-7,9-10H,2-5,8,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.384 g/mol  logS: -3.22829  SlogP: 3.93757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365723  Sterimol/B1: 2.87388  Sterimol/B2: 3.53318  Sterimol/B3: 3.62088
  Sterimol/B4: 3.62376  Sterimol/L: 18.0413 
 
 Surface and Volume Properties
  Accessible surface: 514.383  Positive charged surface: 394.213  Negative charged surface: 120.17  Volume: 249.25
  Hydrophobic surface: 442.666  Hydrophilic surface: 71.717
 
 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.