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NIH-ZINC02972763

 MMsINC code: MMs02525359
Type: Neutral
Formula: C25H30N4O3S
SMILES:   S(=O)(=O)(NCC(N1CCN(CC1)c1ccccc1OC)c1cccnc1)c1ccc(cc1)C
InChI:   InChI=1/C25H30N4O3S/c1-20-9-11-22(12-10-20)33(30,31)27-19-24(21-6-5-13-26-18-21)29-16-14-28(15-17-29)23-7-3-4-8-25(23)32-2/h3-13,18,24,27H,14-17,19H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.606 g/mol  logS: -4.0254  SlogP: 3.33592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215932  Sterimol/B1: 2.347  Sterimol/B2: 2.414  Sterimol/B3: 7.74686
  Sterimol/B4: 10.2333  Sterimol/L: 16.1848 
 
 Surface and Volume Properties
  Accessible surface: 755.031  Positive charged surface: 511.54  Negative charged surface: 243.491  Volume: 445
  Hydrophobic surface: 646.429  Hydrophilic surface: 108.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02525360
NIH-ZINC02972763