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ENAMINE-ZINC00528765

 MMsINC code: MMs01232634
Type: Neutral
Formula: C15H14NO3S-
SMILES:   s1c(NC(=O)c2ccccc2C)c(cc1CC)C(=O)[O-]
InChI:   InChI=1/C15H15NO3S/c1-3-10-8-12(15(18)19)14(20-10)16-13(17)11-7-5-4-6-9(11)2/h4-8H,3H2,1-2H3,(H,16,17)(H,18,19)/p-1

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Potential Energy
Epot(MMFF94)=37.7283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -4.53881  SlogP: 2.23469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604868  Sterimol/B1: 2.3168  Sterimol/B2: 3.80142  Sterimol/B3: 4.50429
  Sterimol/B4: 6.05166  Sterimol/L: 15.6207 
 
 Surface and Volume Properties
  Accessible surface: 514.395  Positive charged surface: 280.941  Negative charged surface: 233.454  Volume: 267.375
  Hydrophobic surface: 385.484  Hydrophilic surface: 128.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01232635
ENAMINE-ZINC00528765