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NCID-ZINC04802003

 MMsINC code: MMs02407224
Type: Neutral
Formula: C9H17NOS
SMILES:   S1CCCC1C(=O)CCN(C)C
InChI:   InChI=1/C9H17NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h9H,3-7H2,1-2H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=33.1384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.307 g/mol  logS: -1.24596  SlogP: 1.4028  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0557417  Sterimol/B1: 1.969  Sterimol/B2: 3.00537  Sterimol/B3: 3.08187
  Sterimol/B4: 5.35387  Sterimol/L: 13.5596 
 
 Surface and Volume Properties
  Accessible surface: 412.042  Positive charged surface: 330.418  Negative charged surface: 81.6242  Volume: 194.125
  Hydrophobic surface: 342.799  Hydrophilic surface: 69.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02407225
NCID-ZINC04802003