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IBS-ZINC02107402

 MMsINC code: MMs01786723
Type: Ionized
Formula: C9H17N2O3S-
SMILES:   S(CCC(NC(=O)NC(C)C)C(=O)[O-])C
InChI:   InChI=1/C9H18N2O3S/c1-6(2)10-9(14)11-7(8(12)13)4-5-15-3/h6-7H,4-5H2,1-3H3,(H,12,13)(H2,10,11,14)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.99757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.312 g/mol  logS: -1.70869  SlogP: -0.4344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0719504  Sterimol/B1: 3.03901  Sterimol/B2: 3.12043  Sterimol/B3: 5.31543
  Sterimol/B4: 5.58  Sterimol/L: 12.5985 
 
 Surface and Volume Properties
  Accessible surface: 468.433  Positive charged surface: 278.373  Negative charged surface: 190.06  Volume: 225.5
  Hydrophobic surface: 254.583  Hydrophilic surface: 213.85
 
 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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Parent related molecule:


MMs01786722
IBS-ZINC02107402