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ENAMINE-ZINC03236593

 MMsINC code: MMs01322305
Type: Neutral
Formula: C23H22N4O4S2
SMILES:   s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)Nc1ccc(cc1S(=O)(=O)N1CCCCC1
)C
InChI:   InChI=1/C23H22N4O4S2/c1-15-8-9-17(19(13-15)33(30,31)26-10-4-2-5-11-26)24-21(28)18-14-16-22(32-18)25-20-7-3-6-12-27(20)23(16)29/h3,6-9,12-14H,2,4-5,10-11H2,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=79.3062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.585 g/mol  logS: -6.24224  SlogP: 4.05272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527686  Sterimol/B1: 3.07184  Sterimol/B2: 3.31772  Sterimol/B3: 4.45016
  Sterimol/B4: 8.83753  Sterimol/L: 19.2761 
 
 Surface and Volume Properties
  Accessible surface: 692.747  Positive charged surface: 373.378  Negative charged surface: 319.369  Volume: 415.875
  Hydrophobic surface: 553.967  Hydrophilic surface: 138.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.