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CHEMDIV-ZINC04760276

 MMsINC code: MMs00948170
Type: Neutral
Formula: C25H26N2O4S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C25H26N2O4S/c1-5-15-8-10-16(11-9-15)26-24(28)22-17-13-19(30-3)20(31-4)14-18(17)25(29)27(2)23(22)21-7-6-12-32-21/h6-14,22-23H,5H2,1-4H3,(H,26,28)/t22-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=137.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.559 g/mol  logS: -6.14435  SlogP: 4.97237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11692  Sterimol/B1: 3.435  Sterimol/B2: 5.30289  Sterimol/B3: 6.25026
  Sterimol/B4: 7.31049  Sterimol/L: 18.1139 
 
 Surface and Volume Properties
  Accessible surface: 706.028  Positive charged surface: 498.335  Negative charged surface: 207.693  Volume: 424.875
  Hydrophobic surface: 618.491  Hydrophilic surface: 87.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.