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PUBCHEM-ZINC05851650

 MMsINC code: MMs03417102
Type: Neutral
Formula: C10H18N2O3S
SMILES:   S1CC2NC(O)NC2C1CCCCC(O)=O
InChI:   InChI=1/C10H18N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9-12,15H,1-5H2,(H,13,14)/t6-,7-,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.39657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.331 g/mol  logS: -0.131  SlogP: -0.0473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690127  Sterimol/B1: 2.42949  Sterimol/B2: 2.56186  Sterimol/B3: 4.18302
  Sterimol/B4: 6.38634  Sterimol/L: 14.4074 
 
 Surface and Volume Properties
  Accessible surface: 464.35  Positive charged surface: 338.25  Negative charged surface: 126.1  Volume: 224.25
  Hydrophobic surface: 237.39  Hydrophilic surface: 226.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03417103
PUBCHEM-ZINC05851650