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CHEMDIV-ZINC02464816

 MMsINC code: MMs00877898
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(NC(=O)C=C2C(=O)NC2CCCCC2)cc1
InChI:   InChI=1/C20H25N3O4S/c24-19-13-17(20(25)21-14-6-2-1-3-7-14)16-12-15(8-9-18(16)22-19)28(26,27)23-10-4-5-11-23/h8-9,12-14H,1-7,10-11H2,(H,21,25)(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -4.33443  SlogP: 2.2555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738597  Sterimol/B1: 3.73081  Sterimol/B2: 4.2745  Sterimol/B3: 5.04034
  Sterimol/B4: 7.69173  Sterimol/L: 15.9178 
 
 Surface and Volume Properties
  Accessible surface: 643.874  Positive charged surface: 427.003  Negative charged surface: 216.871  Volume: 367
  Hydrophobic surface: 488.174  Hydrophilic surface: 155.7
 
 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.