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CHEMDIV-ZINC05983524

 MMsINC code: MMs00997775
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NCc1cccnc1)c1ccccc1
InChI:   InChI=1/C20H25N3O3S/c24-20(22-14-17-5-4-12-21-13-17)18-10-8-16(9-11-18)15-23-27(25,26)19-6-2-1-3-7-19/h1-7,12-13,16,18,23H,8-11,14-15H2,(H,22,24)/t16-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -2.69392  SlogP: 2.7491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118857  Sterimol/B1: 2.43244  Sterimol/B2: 3.20941  Sterimol/B3: 5.4839
  Sterimol/B4: 9.40934  Sterimol/L: 15.6942 
 
 Surface and Volume Properties
  Accessible surface: 652.937  Positive charged surface: 415.123  Negative charged surface: 237.814  Volume: 368.75
  Hydrophobic surface: 528.563  Hydrophilic surface: 124.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.