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ENAMINE-ZINC03329697

 MMsINC code: MMs01375851
Type: Neutral
Formula: C21H18N2O7S
SMILES:   S1(=O)(=O)c2c(ccc(c2)C(=O)N2CCNC(=O)C2CC(OC)=O)C(=O)c2c1cccc
2
InChI:   InChI=1/C21H18N2O7S/c1-30-18(24)11-15-20(26)22-8-9-23(15)21(27)12-6-7-14-17(10-12)31(28,29)16-5-3-2-4-13(16)19(14)25/h2-7,10,15H,8-9,11H2,1H3,(H,22,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.448 g/mol  logS: -4.42838  SlogP: 0.5675  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.033986  Sterimol/B1: 2.2328  Sterimol/B2: 2.50495  Sterimol/B3: 4.29323
  Sterimol/B4: 9.22987  Sterimol/L: 17.4117 
 
 Surface and Volume Properties
  Accessible surface: 641.111  Positive charged surface: 370.959  Negative charged surface: 270.152  Volume: 367.625
  Hydrophobic surface: 424.235  Hydrophilic surface: 216.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.