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PUBCHEM-ZINC06600272

 MMsINC code: MMs03815470
Type: Neutral
Formula: C25H34N4O6S
SMILES:   s1cccc1C(=O)Nc1cc(OCC)c(NC(=O)CCC(=O)NCCN2CCOCC2)cc1OCC
InChI:   InChI=1/C25H34N4O6S/c1-3-34-20-17-19(28-25(32)22-6-5-15-36-22)21(35-4-2)16-18(20)27-24(31)8-7-23(30)26-9-10-29-11-13-33-14-12-29/h5-6,15-17H,3-4,7-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,32)

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Potential Energy
Epot(MMFF94)=123.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.635 g/mol  logS: -4.24459  SlogP: 2.9649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215729  Sterimol/B1: 2.11837  Sterimol/B2: 3.4087  Sterimol/B3: 4.11544
  Sterimol/B4: 12.1412  Sterimol/L: 26.2109 
 
 Surface and Volume Properties
  Accessible surface: 900.639  Positive charged surface: 655.137  Negative charged surface: 245.502  Volume: 484.375
  Hydrophobic surface: 716.857  Hydrophilic surface: 183.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs03815471
PUBCHEM-ZINC06600272