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NCID-ZINC01675330

 MMsINC code: MMs02310672
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-/m1/s1

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Potential Energy
Epot(MMFF94)=30.7491 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: 0.0941817  Sterimol/B1: 2.26737  Sterimol/B2: 2.84682  Sterimol/B3: 4.2352
  Sterimol/B4: 5.67863  Sterimol/L: 12.4522 
 
 Surface and Volume Properties
  Accessible surface: 403.217  Positive charged surface: 319.976  Negative charged surface: 83.2404  Volume: 193.375
  Hydrophobic surface: 333.99  Hydrophilic surface: 69.227
 
 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


MMs02310673
NCID-ZINC01675330