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AURORAFEINCHEMIE-ZINC04089460

 MMsINC code: MMs00468405
Type: Neutral
Formula: C21H20N2O4S
SMILES:   S1C2N(C(C(=O)NC(C(O)=O)c3ccccc3)C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C21H20N2O4S/c1-21(2)16(17(24)22-15(20(26)27)12-8-4-3-5-9-12)23-18(25)13-10-6-7-11-14(13)19(23)28-21/h3-11,15-16,19H,1-2H3,(H,22,24)(H,26,27)/t15-,16+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.1596  SlogP: 3.1681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991164  Sterimol/B1: 2.40058  Sterimol/B2: 2.90666  Sterimol/B3: 5.72649
  Sterimol/B4: 8.03137  Sterimol/L: 17.8082 
 
 Surface and Volume Properties
  Accessible surface: 615.067  Positive charged surface: 338.355  Negative charged surface: 276.712  Volume: 358.875
  Hydrophobic surface: 434.855  Hydrophilic surface: 180.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00468406
AURORAFEINCHEMIE-ZINC04089460