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AURORAFEINCHEMIE-ZINC02368095

 MMsINC code: MMs00452749
Type: Neutral
Formula: C12H18N2O3S
SMILES:   s1cccc1CNC(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C12H18N2O3S/c1-3-8(2)10(11(15)16)14-12(17)13-7-9-5-4-6-18-9/h4-6,8,10H,3,7H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.02785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.353 g/mol  logS: -2.42071  SlogP: 2.313  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0866582  Sterimol/B1: 2.45019  Sterimol/B2: 3.10146  Sterimol/B3: 3.82347
  Sterimol/B4: 7.64029  Sterimol/L: 14.7542 
 
 Surface and Volume Properties
  Accessible surface: 513.329  Positive charged surface: 292.713  Negative charged surface: 220.616  Volume: 253.125
  Hydrophobic surface: 337.695  Hydrophilic surface: 175.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00452750
AURORAFEINCHEMIE-ZINC02368095