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ENAMINE-ZINC03572015

 MMsINC code: MMs01514270
Type: Neutral
Formula: C25H26N4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)Nc1ccccc1-c1ccccc1)C)c1ccccc1[N+]
(=O)[O-]
InChI:   InChI=1/C25H26N4O5S/c1-19(25(30)26-22-12-6-5-11-21(22)20-9-3-2-4-10-20)27-15-17-28(18-16-27)35(33,34)24-14-8-7-13-23(24)29(31)32/h2-14,19H,15-18H2,1H3,(H,26,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.572 g/mol  logS: -6.88542  SlogP: 3.5953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075313  Sterimol/B1: 3.34331  Sterimol/B2: 4.79641  Sterimol/B3: 5.72946
  Sterimol/B4: 6.9065  Sterimol/L: 19.7564 
 
 Surface and Volume Properties
  Accessible surface: 723.173  Positive charged surface: 390.432  Negative charged surface: 328.495  Volume: 442.375
  Hydrophobic surface: 574.565  Hydrophilic surface: 148.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01514271
ENAMINE-ZINC03572015