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NANOSIN-ZINC04424418

 MMsINC code: MMs02206841
Type: Neutral
Formula: C18H26N2O5S3
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)CSC(=S)N(CC)CC
InChI:   InChI=1/C18H26N2O5S3/c1-6-20(7-2)18(26)27-10-12(21)19-15-13(16(22)24-8-3)11(5)14(28-15)17(23)25-9-4/h6-10H2,1-5H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.613 g/mol  logS: -6.52399  SlogP: 3.70832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417192  Sterimol/B1: 1.98292  Sterimol/B2: 5.24998  Sterimol/B3: 5.47576
  Sterimol/B4: 10.4319  Sterimol/L: 17.87 
 
 Surface and Volume Properties
  Accessible surface: 754.888  Positive charged surface: 475.094  Negative charged surface: 279.794  Volume: 405.875
  Hydrophobic surface: 499.978  Hydrophilic surface: 254.91
 
 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.