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CHEMDIV-ZINC06931213

 MMsINC code: MMs01063885
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cccc(C)c1C)C)c1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C23H27N3O3S/c1-15-7-6-10-20(16(15)2)25-23(27)14-26(3)30(28,29)17-11-12-22-19(13-17)18-8-4-5-9-21(18)24-22/h6-7,10-13,24H,4-5,8-9,14H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -5.30797  SlogP: 3.92268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142389  Sterimol/B1: 2.68062  Sterimol/B2: 3.16377  Sterimol/B3: 4.90482
  Sterimol/B4: 10.5651  Sterimol/L: 14.0516 
 
 Surface and Volume Properties
  Accessible surface: 636.904  Positive charged surface: 429.573  Negative charged surface: 204.537  Volume: 404.5
  Hydrophobic surface: 526.714  Hydrophilic surface: 110.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.