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OTAVA-ZINC06143937

 MMsINC code: MMs02607069
Type: Tautomer
Formula: C26H30ClN3O6S
SMILES:   Clc1ccc(cc1)C\1N(CCCN2CCOCC2)C(=O)C(=O)/C/1=C(/O)\c1ccc(S(=O
)(=O)N(C)C)cc1
InChI:   InChI=1/C26H30ClN3O6S/c1-28(2)37(34,35)21-10-6-19(7-11-21)24(31)22-23(18-4-8-20(27)9-5-18)30(26(33)25(22)32)13-3-12-29-14-16-36-17-15-29/h4-11,23,31H,3,12-17H2,1-2H3/b24-22-/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.06 g/mol  logS: -4.90159  SlogP: 2.8298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125157  Sterimol/B1: 4.07431  Sterimol/B2: 5.02599  Sterimol/B3: 6.89804
  Sterimol/B4: 8.35787  Sterimol/L: 19.1654 
 
 Surface and Volume Properties
  Accessible surface: 795.859  Positive charged surface: 516.786  Negative charged surface: 279.073  Volume: 489.75
  Hydrophobic surface: 618.39  Hydrophilic surface: 177.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02607066
OTAVA-ZINC06143937