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ENAMINE-ZINC03491482

 MMsINC code: MMs01471555
Type: Neutral
Formula: C14H15N2O3S-
SMILES:   s1c2CC(CCc2c2c1N=C(N(CC(=O)[O-])C2=O)C)C
InChI:   InChI=1/C14H16N2O3S/c1-7-3-4-9-10(5-7)20-13-12(9)14(19)16(6-11(17)18)8(2)15-13/h7H,3-6H2,1-2H3,(H,17,18)/p-1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=28.6344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.351 g/mol  logS: -3.91815  SlogP: 1.12844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039628  Sterimol/B1: 2.83808  Sterimol/B2: 2.95221  Sterimol/B3: 3.80967
  Sterimol/B4: 6.10724  Sterimol/L: 14.5301 
 
 Surface and Volume Properties
  Accessible surface: 487.805  Positive charged surface: 288.851  Negative charged surface: 198.954  Volume: 259
  Hydrophobic surface: 340.951  Hydrophilic surface: 146.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01471556
ENAMINE-ZINC03491482