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SIAL-ZINC02166431

 MMsINC code: MMs03914014
Type: Neutral
Formula: C9H18N2O3S
SMILES:   S(CCC(N)C(=O)NCC(OCC)=O)C
InChI:   InChI=1/C9H18N2O3S/c1-3-14-8(12)6-11-9(13)7(10)4-5-15-2/h7H,3-6,10H2,1-2H3,(H,11,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=42.2172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.32 g/mol  logS: -1.3835  SlogP: -0.2539  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0293228  Sterimol/B1: 2.981  Sterimol/B2: 3.16718  Sterimol/B3: 3.43119
  Sterimol/B4: 5.11904  Sterimol/L: 16.8542 
 
 Surface and Volume Properties
  Accessible surface: 496.078  Positive charged surface: 334.654  Negative charged surface: 161.423  Volume: 225.5
  Hydrophobic surface: 294.135  Hydrophilic surface: 201.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03914015
SIAL-ZINC02166431