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ENAMINE-ZINC04484637

 MMsINC code: MMs01540942
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1cc(c2c1N=C(SCC(=O)N1C(CCCC1C)C)NC2=O)-c1ccccc1
InChI:   InChI=1/C21H23N3O2S2/c1-13-7-6-8-14(2)24(13)17(25)12-28-21-22-19(26)18-16(11-27-20(18)23-21)15-9-4-3-5-10-15/h3-5,9-11,13-14H,6-8,12H2,1-2H3,(H,22,23,26)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=72.7039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -7.10583  SlogP: 4.6687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031388  Sterimol/B1: 2.34733  Sterimol/B2: 2.8021  Sterimol/B3: 4.88706
  Sterimol/B4: 6.09181  Sterimol/L: 19.8339 
 
 Surface and Volume Properties
  Accessible surface: 663.881  Positive charged surface: 385.993  Negative charged surface: 277.888  Volume: 381.125
  Hydrophobic surface: 506.443  Hydrophilic surface: 157.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.