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CHEMDIV-ZINC03049149

 MMsINC code: MMs00908301
Type: Neutral
Formula: C24H33N3O2S
SMILES:   S(c1ccc(cc1NC(=O)C)C(=O)NCC(CN(CC)CC)C)c1ccc(cc1)C
InChI:   InChI=1/C24H33N3O2S/c1-6-27(7-2)16-18(4)15-25-24(29)20-10-13-23(22(14-20)26-19(5)28)30-21-11-8-17(3)9-12-21/h8-14,18H,6-7,15-16H2,1-5H3,(H,25,29)(H,26,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.613 g/mol  logS: -6.01549  SlogP: 4.81232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506026  Sterimol/B1: 2.4408  Sterimol/B2: 6.13646  Sterimol/B3: 7.32516
  Sterimol/B4: 8.11184  Sterimol/L: 18.2919 
 
 Surface and Volume Properties
  Accessible surface: 781.753  Positive charged surface: 500.658  Negative charged surface: 281.095  Volume: 437
  Hydrophobic surface: 607.987  Hydrophilic surface: 173.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00908302
CHEMDIV-ZINC03049149