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IFLAB-ZINC04087137

 MMsINC code: MMs02014945
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1c2c(CCN(C2)Cc2ccccc2)c(C(=O)N)c1NC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C24H25N3O2S/c1-15-8-9-18(12-16(15)2)23(29)26-24-21(22(25)28)19-10-11-27(14-20(19)30-24)13-17-6-4-3-5-7-17/h3-9,12H,10-11,13-14H2,1-2H3,(H2,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -6.49598  SlogP: 4.80721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398573  Sterimol/B1: 3.90282  Sterimol/B2: 3.95087  Sterimol/B3: 5.39574
  Sterimol/B4: 6.17488  Sterimol/L: 19.2225 
 
 Surface and Volume Properties
  Accessible surface: 704.754  Positive charged surface: 427.016  Negative charged surface: 277.738  Volume: 404.125
  Hydrophobic surface: 571.4  Hydrophilic surface: 133.354
 
 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


MMs02014946
IFLAB-ZINC04087137