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ENAMINE-ZINC01804382

 MMsINC code: MMs01244705
Type: Neutral
Formula: C26H31N2O4S3+
SMILES:   s1c2c([n+](CCCS(O)(=O)=O)c1\C=C(\C=C\1/Sc3c(N/1CCO)cc(cc3)C)
/CC)cc(cc2)C
InChI:   InChI=1/C26H30N2O4S3/c1-4-20(17-26-28(11-12-29)22-15-19(3)7-9-24(22)34-26)16-25-27(10-5-13-35(30,31)32)21-14-18(2)6-8-23(21)33-25/h6-9,14-17,29H,4-5,10-13H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.742 g/mol  logS: -6.98766  SlogP: 5.02364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162449  Sterimol/B1: 1.969  Sterimol/B2: 2.51092  Sterimol/B3: 8.57076
  Sterimol/B4: 10.2987  Sterimol/L: 18.267 
 
 Surface and Volume Properties
  Accessible surface: 807.993  Positive charged surface: 492.009  Negative charged surface: 315.984  Volume: 484.25
  Hydrophobic surface: 565.016  Hydrophilic surface: 242.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01244706
ENAMINE-ZINC01804382