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CHEMBLOCK-ZINC04593615

 MMsINC code: MMs00560125
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(NCCc1c2c([nH]c1C)cccc2)c1c(cc(N2CCCC2=O)cc1C)C
InChI:   InChI=1/C23H27N3O3S/c1-15-13-18(26-12-6-9-22(26)27)14-16(2)23(15)30(28,29)24-11-10-19-17(3)25-21-8-5-4-7-20(19)21/h4-5,7-8,13-14,24-25H,6,9-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.30509  SlogP: 3.74093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151721  Sterimol/B1: 2.11068  Sterimol/B2: 3.39541  Sterimol/B3: 6.76764
  Sterimol/B4: 9.44071  Sterimol/L: 16.278 
 
 Surface and Volume Properties
  Accessible surface: 690.58  Positive charged surface: 425.165  Negative charged surface: 261.622  Volume: 403.5
  Hydrophobic surface: 562.02  Hydrophilic surface: 128.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.