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ENAMINE-ZINC02726404

 MMsINC code: MMs01286820
Type: Ionized
Formula: C26H23N2O6S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1ccc(cc1)COc1cc2OC(=O)C
=C(c2cc1)C
InChI:   InChI=1/C26H24N2O6S/c1-17-14-25(29)34-24-15-21(8-11-23(17)24)33-16-19-2-6-20(7-3-19)26(30)28-13-12-18-4-9-22(10-5-18)35(27,31)32/h2-11,14-15H,12-13,16H2,1H3,(H3,27,28,30,31,32)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.544 g/mol  logS: -7.14618  SlogP: 3.79837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147112  Sterimol/B1: 2.88987  Sterimol/B2: 3.58717  Sterimol/B3: 5.01785
  Sterimol/B4: 6.05644  Sterimol/L: 26.4765 
 
 Surface and Volume Properties
  Accessible surface: 804.108  Positive charged surface: 415.966  Negative charged surface: 388.141  Volume: 446.125
  Hydrophobic surface: 580.538  Hydrophilic surface: 223.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01286819
ENAMINE-ZINC02726404