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PUBCHEM-ZINC05919415

 MMsINC code: MMs03443574
Type: Neutral
Formula: C10H18N2O2S
SMILES:   S=C(NC1CCCCC1)NC(C(O)=O)C
InChI:   InChI=1/C10H18N2O2S/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=25.1802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.332 g/mol  logS: -2.61516  SlogP: 1.2563  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.085645  Sterimol/B1: 2.6898  Sterimol/B2: 2.99998  Sterimol/B3: 4.70625
  Sterimol/B4: 4.82722  Sterimol/L: 14.436 
 
 Surface and Volume Properties
  Accessible surface: 449.458  Positive charged surface: 304.761  Negative charged surface: 144.697  Volume: 222.5
  Hydrophobic surface: 260.506  Hydrophilic surface: 188.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03443575
PUBCHEM-ZINC05919415