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ASINEX-ZINC02572501

 MMsINC code: MMs00275129
Type: Neutral
Formula: C7H11NOS
SMILES:   S(Cc1occc1)CCN
InChI:   InChI=1/C7H11NOS/c8-3-5-10-6-7-2-1-4-9-7/h1-2,4H,3,5-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.237 g/mol  logS: -1.79325  SlogP: 1.7379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624261  Sterimol/B1: 2.42018  Sterimol/B2: 3.01583  Sterimol/B3: 3.41122
  Sterimol/B4: 3.51175  Sterimol/L: 13.0156 
 
 Surface and Volume Properties
  Accessible surface: 370.529  Positive charged surface: 233.637  Negative charged surface: 136.892  Volume: 156.625
  Hydrophobic surface: 253.601  Hydrophilic surface: 116.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00275130
ASINEX-ZINC02572501