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ENAMINE-ZINC02622290

 MMsINC code: MMs01256198
Type: Neutral
Formula: C21H18N2O4S
SMILES:   S(CC(=O)NC(=O)C1Oc2c(OC1)cccc2)c1nc2c(cccc2)c(c1)C
InChI:   InChI=1/C21H18N2O4S/c1-13-10-20(22-15-7-3-2-6-14(13)15)28-12-19(24)23-21(25)18-11-26-16-8-4-5-9-17(16)27-18/h2-10,18H,11-12H2,1H3,(H,23,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.451 g/mol  logS: -6.38382  SlogP: 3.11812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100699  Sterimol/B1: 2.59319  Sterimol/B2: 2.98981  Sterimol/B3: 3.01683
  Sterimol/B4: 7.37133  Sterimol/L: 20.8005 
 
 Surface and Volume Properties
  Accessible surface: 661.908  Positive charged surface: 378.278  Negative charged surface: 278.319  Volume: 354.875
  Hydrophobic surface: 514.32  Hydrophilic surface: 147.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.