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CHEMDIV-ZINC06747075

 MMsINC code: MMs01009706
Type: Neutral
Formula: C20H27N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(NC(C(=O)NC(C)(C)C)c2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C20H27N3O5S/c1-20(2,3)23-19(24)18(13-6-11-16(27-4)17(12-13)28-5)22-14-7-9-15(10-8-14)29(21,25)26/h6-12,18,22H,1-5H3,(H,23,24)(H2,21,25,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.518 g/mol  logS: -4.43081  SlogP: 2.5146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186313  Sterimol/B1: 2.58025  Sterimol/B2: 3.60707  Sterimol/B3: 5.99439
  Sterimol/B4: 9.56279  Sterimol/L: 17.1594 
 
 Surface and Volume Properties
  Accessible surface: 700.976  Positive charged surface: 464.632  Negative charged surface: 236.343  Volume: 388.125
  Hydrophobic surface: 480.664  Hydrophilic surface: 220.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01009707
CHEMDIV-ZINC06747075