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NCID-ZINC01737354

 MMsINC code: MMs02358328
Type: Neutral
Formula: C9H19NS
SMILES:   S=C(N(CCC)CCC)CC
InChI:   InChI=1/C9H19NS/c1-4-7-10(8-5-2)9(11)6-3/h4-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.324 g/mol  logS: -2.39611  SlogP: 2.8458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118985  Sterimol/B1: 2.82745  Sterimol/B2: 3.27842  Sterimol/B3: 5.01058
  Sterimol/B4: 5.19916  Sterimol/L: 10.9529 
 
 Surface and Volume Properties
  Accessible surface: 404.202  Positive charged surface: 279.473  Negative charged surface: 124.73  Volume: 197.125
  Hydrophobic surface: 291.329  Hydrophilic surface: 112.873
 
 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.