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NCID-ZINC01762364

 MMsINC code: MMs02368053
Type: Neutral
Formula: C23H24N2O4S
SMILES:   S(=O)(=O)(n1c2c(cc1C(=O)C=1CCCN(C=1)CCCO)cccc2)c1ccccc1
InChI:   InChI=1/C23H24N2O4S/c26-15-7-14-24-13-6-9-19(17-24)23(27)22-16-18-8-4-5-12-21(18)25(22)30(28,29)20-10-2-1-3-11-20/h1-5,8,10-12,16-17,26H,6-7,9,13-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -4.48538  SlogP: 3.4231  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0787991  Sterimol/B1: 2.34541  Sterimol/B2: 3.53788  Sterimol/B3: 4.57714
  Sterimol/B4: 9.87118  Sterimol/L: 17.6236 
 
 Surface and Volume Properties
  Accessible surface: 682.418  Positive charged surface: 410.254  Negative charged surface: 266.372  Volume: 396.5
  Hydrophobic surface: 554.291  Hydrophilic surface: 128.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.