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NCID-ZINC01858501

 MMsINC code: MMs02372833
Type: Neutral
Formula: C25H22N2O2S
SMILES:   S(=O)(=O)(N1C2C(CCc3c2[nH]c2c3cccc2)c2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C25H22N2O2S/c1-16-10-12-17(13-11-16)30(28,29)27-23-9-5-3-7-19(23)21-15-14-20-18-6-2-4-8-22(18)26-24(20)25(21)27/h2-13,21,25-26H,14-15H2,1H3/t21-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.529 g/mol  logS: -6.25101  SlogP: 5.55179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765526  Sterimol/B1: 2.64913  Sterimol/B2: 3.35979  Sterimol/B3: 5.2994
  Sterimol/B4: 10.493  Sterimol/L: 15.7228 
 
 Surface and Volume Properties
  Accessible surface: 631.719  Positive charged surface: 353.557  Negative charged surface: 272.888  Volume: 388.375
  Hydrophobic surface: 587.094  Hydrophilic surface: 44.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.