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NIH-ZINC04101808

 MMsINC code: MMs02531486
Type: Neutral
Formula: C21H23N3O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1occc1)c1cc2CCN(c2cc1)C(=O)C1CC1
InChI:   InChI=1/C21H23N3O5S/c25-20(15-3-4-15)24-8-7-16-14-17(5-6-18(16)24)30(27,28)23-11-9-22(10-12-23)21(26)19-2-1-13-29-19/h1-2,5-6,13-15H,3-4,7-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.497 g/mol  logS: -3.62216  SlogP: 1.72537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889881  Sterimol/B1: 2.23482  Sterimol/B2: 3.25782  Sterimol/B3: 5.84379
  Sterimol/B4: 7.67174  Sterimol/L: 19.92 
 
 Surface and Volume Properties
  Accessible surface: 681.334  Positive charged surface: 420.659  Negative charged surface: 260.675  Volume: 383
  Hydrophobic surface: 529.137  Hydrophilic surface: 152.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.