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PUBCHEM-ZINC05919415

MMsINC code: MMs03443575

Type: Ionized
Formula: C10H17N2O2S-
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)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=11.8589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.324 g/mol  logS: -2.87561  SlogP: -0.0784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0896207  Sterimol/B1: 3.02181  Sterimol/B2: 3.44714  Sterimol/B3: 4.34311
  Sterimol/B4: 5.01183  Sterimol/L: 14.3118 
 
 Surface and Volume Properties
  Accessible surface: 455.851  Positive charged surface: 287.178  Negative charged surface: 168.673  Volume: 221.625
  Hydrophobic surface: 274.146  Hydrophilic surface: 181.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs03443574
PUBCHEM-ZINC05919415