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AURORAFEINCHEMIE-ZINC04089460

 MMsINC code: MMs00468406
Type: Ionized
Formula: C21H19N2O4S-
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)/p-1/t15-,16+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -5.42005  SlogP: 1.8334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106986  Sterimol/B1: 2.28535  Sterimol/B2: 2.50243  Sterimol/B3: 4.41948
  Sterimol/B4: 9.63419  Sterimol/L: 14.3599 
 
 Surface and Volume Properties
  Accessible surface: 611.74  Positive charged surface: 313.985  Negative charged surface: 297.756  Volume: 362.25
  Hydrophobic surface: 430.643  Hydrophilic surface: 181.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00468405
AURORAFEINCHEMIE-ZINC04089460