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CHEMDIV-ZINC04686600

 MMsINC code: MMs00942022
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NCc1cccnc1)c1ccc(OC)cc1
InChI:   InChI=1/C21H27N3O4S/c1-28-19-8-10-20(11-9-19)29(26,27)24-15-16-4-6-18(7-5-16)21(25)23-14-17-3-2-12-22-13-17/h2-3,8-13,16,18,24H,4-7,14-15H2,1H3,(H,23,25)/t16-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -2.7443  SlogP: 2.7577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139081  Sterimol/B1: 2.10256  Sterimol/B2: 2.5354  Sterimol/B3: 6.5165
  Sterimol/B4: 9.67352  Sterimol/L: 16.161 
 
 Surface and Volume Properties
  Accessible surface: 700.391  Positive charged surface: 481.017  Negative charged surface: 219.374  Volume: 391.125
  Hydrophobic surface: 564.198  Hydrophilic surface: 136.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.