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ENAMINE-ZINC01804382

 MMsINC code: MMs01244706
Type: Ionized
Formula: C26H30N2O4S3
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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.734 g/mol  logS: -7.05918  SlogP: 5.24674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214039  Sterimol/B1: 2.53766  Sterimol/B2: 4.71513  Sterimol/B3: 5.69352
  Sterimol/B4: 12.3098  Sterimol/L: 17.7547 
 
 Surface and Volume Properties
  Accessible surface: 779.636  Positive charged surface: 434.198  Negative charged surface: 345.438  Volume: 486.375
  Hydrophobic surface: 581.9  Hydrophilic surface: 197.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs01244705
ENAMINE-ZINC01804382