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NANOSIN-ZINC04424900

 MMsINC code: MMs02206869
Type: Neutral
Formula: C22H24N2O5S3
SMILES:   S1CC(NC(=O)c2ccccc2)C(OS(OC2CSCC2NC(=O)c2ccccc2)=O)C1
InChI:   InChI=1/C22H24N2O5S3/c25-21(15-7-3-1-4-8-15)23-17-11-30-13-19(17)28-32(27)29-20-14-31-12-18(20)24-22(26)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2,(H,23,25)(H,24,26)/t17-,18-,19-,20+,32+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.641 g/mol  logS: -6.52269  SlogP: 2.4263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253833  Sterimol/B1: 2.67717  Sterimol/B2: 3.75035  Sterimol/B3: 7.55416
  Sterimol/B4: 9.06217  Sterimol/L: 14.3913 
 
 Surface and Volume Properties
  Accessible surface: 774.633  Positive charged surface: 434.174  Negative charged surface: 340.458  Volume: 430.75
  Hydrophobic surface: 579.021  Hydrophilic surface: 195.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.