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CHEMDIV-ZINC02697085

 MMsINC code: MMs00884793
Type: Neutral
Formula: C25H28N2O3S
SMILES:   S(=O)(=O)(N(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1c(cc(cc1C)C)C)C
InChI:   InChI=1/C25H28N2O3S/c1-17-13-18(2)25(19(3)14-17)27(31(4,29)30)16-20(28)15-26-23-11-7-5-9-21(23)22-10-6-8-12-24(22)26/h5-14,20,28H,15-16H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.576 g/mol  logS: -5.71569  SlogP: 4.81326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136165  Sterimol/B1: 2.87303  Sterimol/B2: 3.51992  Sterimol/B3: 5.19717
  Sterimol/B4: 9.31119  Sterimol/L: 15.7541 
 
 Surface and Volume Properties
  Accessible surface: 682.539  Positive charged surface: 378.861  Negative charged surface: 291.562  Volume: 423.625
  Hydrophobic surface: 627.129  Hydrophilic surface: 55.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.