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CHEMDIV-ZINC04760280

 MMsINC code: MMs00948172
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)=126.361 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: 0.178669  Sterimol/B1: 4.31868  Sterimol/B2: 5.40945  Sterimol/B3: 5.54428
  Sterimol/B4: 6.10974  Sterimol/L: 18.0718 
 
 Surface and Volume Properties
  Accessible surface: 722.071  Positive charged surface: 499.784  Negative charged surface: 222.287  Volume: 423.625
  Hydrophobic surface: 639.832  Hydrophilic surface: 82.239
 
 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.