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CHEMBRIDGE-ZINC04124321

 MMsINC code: MMs00762377
Type: Ionized
Formula: C18H22NO5S-
SMILES:   s1c(NC(=O)C2CC=CCC2C(=O)[O-])c(cc1C(C)C)C(OCC)=O
InChI:   InChI=1/C18H23NO5S/c1-4-24-18(23)13-9-14(10(2)3)25-16(13)19-15(20)11-7-5-6-8-12(11)17(21)22/h5-6,9-12H,4,7-8H2,1-3H3,(H,19,20)(H,21,22)/p-1/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=23.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.442 g/mol  logS: -3.1656  SlogP: 2.319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941964  Sterimol/B1: 2.57577  Sterimol/B2: 4.22042  Sterimol/B3: 4.31975
  Sterimol/B4: 10.3378  Sterimol/L: 14.6308 
 
 Surface and Volume Properties
  Accessible surface: 641.133  Positive charged surface: 401.346  Negative charged surface: 239.786  Volume: 340.875
  Hydrophobic surface: 420.345  Hydrophilic surface: 220.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00762376
CHEMBRIDGE-ZINC04124321