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PUBCHEM-ZINC03063967

 MMsINC code: MMs02988460
Type: Neutral
Formula: C24H29N3O2S
SMILES:   S\1c2c(NC(=O)/C/1=C\c1ccccc1)cc(cc2)C(=O)NCCCN(CCCC)C
InChI:   InChI=1/C24H29N3O2S/c1-3-4-14-27(2)15-8-13-25-23(28)19-11-12-21-20(17-19)26-24(29)22(30-21)16-18-9-6-5-7-10-18/h5-7,9-12,16-17H,3-4,8,13-15H2,1-2H3,(H,25,28)(H,26,29)/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -5.79076  SlogP: 4.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200015  Sterimol/B1: 2.91123  Sterimol/B2: 4.10387  Sterimol/B3: 4.42661
  Sterimol/B4: 6.76209  Sterimol/L: 24.3364 
 
 Surface and Volume Properties
  Accessible surface: 767.329  Positive charged surface: 514.676  Negative charged surface: 252.653  Volume: 420.25
  Hydrophobic surface: 613.99  Hydrophilic surface: 153.339
 
 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


MMs02988461
PUBCHEM-ZINC03063967