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OTAVA-ZINC06143937

 MMsINC code: MMs02607073
Type: Ionized
Formula: C26H31ClN3O6S+
SMILES:   Clc1ccc(cc1)C\1N(CCC[NH+]2CCOCC2)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/p+1/b24-22-/t23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.068 g/mol  logS: -4.8772  SlogP: 1.4127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136327  Sterimol/B1: 3.98502  Sterimol/B2: 5.45223  Sterimol/B3: 6.63278
  Sterimol/B4: 8.92003  Sterimol/L: 19.2278 
 
 Surface and Volume Properties
  Accessible surface: 822.403  Positive charged surface: 532.372  Negative charged surface: 290.031  Volume: 497.375
  Hydrophobic surface: 610.514  Hydrophilic surface: 211.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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