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PUBCHEM-ZINC04581399

 MMsINC code: MMs03137343
Type: Neutral
Formula: C21H21NO4S
SMILES:   S(=O)(=O)(N1CCCC(C)C1C)c1c2c(ccc1)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C21H21NO4S/c1-13-7-6-12-22(14(13)2)27(25,26)18-11-5-10-17-19(18)21(24)16-9-4-3-8-15(16)20(17)23/h3-5,8-11,13-14H,6-7,12H2,1-2H3/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -5.08169  SlogP: 3.2711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105552  Sterimol/B1: 2.43395  Sterimol/B2: 5.15706  Sterimol/B3: 5.9671
  Sterimol/B4: 6.31251  Sterimol/L: 15.1493 
 
 Surface and Volume Properties
  Accessible surface: 565.959  Positive charged surface: 335.885  Negative charged surface: 230.074  Volume: 343.25
  Hydrophobic surface: 446.803  Hydrophilic surface: 119.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.