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PUBCHEM-ZINC03871538

 MMsINC code: MMs03080524
Type: Neutral
Formula: C25H35N3O6S
SMILES:   S(=O)(=O)(N(CC(C)C)CC(O)C(NC(OC1CCOC1)=O)Cc1ccccc1)c1ccc(N)c
c1
InChI:   InChI=1/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m1/s1

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Potential Energy
Epot(MMFF94)=102.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.636 g/mol  logS: -4.11954  SlogP: 2.40277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135264  Sterimol/B1: 2.21221  Sterimol/B2: 4.91497  Sterimol/B3: 5.51522
  Sterimol/B4: 8.95228  Sterimol/L: 19.8696 
 
 Surface and Volume Properties
  Accessible surface: 763.525  Positive charged surface: 497.752  Negative charged surface: 265.773  Volume: 478.125
  Hydrophobic surface: 544.175  Hydrophilic surface: 219.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.