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NANOSIN-ZINC01508879

 MMsINC code: MMs02196057
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(=O)(=O)(NNC(=O)C1CCC(CC1)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C23H24N2O3S/c26-23(20-12-10-19(11-13-20)17-6-2-1-3-7-17)24-25-29(27,28)22-15-14-18-8-4-5-9-21(18)16-22/h1-9,14-16,19-20,25H,10-13H2,(H,24,26)/t19-,20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -7.02455  SlogP: 4.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107872  Sterimol/B1: 2.76558  Sterimol/B2: 3.27372  Sterimol/B3: 6.3026
  Sterimol/B4: 6.40145  Sterimol/L: 18.2881 
 
 Surface and Volume Properties
  Accessible surface: 674.69  Positive charged surface: 368.55  Negative charged surface: 296.552  Volume: 380.75
  Hydrophobic surface: 569.535  Hydrophilic surface: 105.155
 
 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.