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ENAMINE-ZINC03271976

 MMsINC code: MMs01343115
Type: Neutral
Formula: C25H28N4O4S2
SMILES:   s1c2c(nc1NC(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc1C)CCN(C2)Cc1ccccc1
InChI:   InChI=1/C25H28N4O4S2/c1-18-7-8-20(35(31,32)29-11-13-33-14-12-29)15-21(18)24(30)27-25-26-22-9-10-28(17-23(22)34-25)16-19-5-3-2-4-6-19/h2-8,15H,9-14,16-17H2,1H3,(H,26,27,30)

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Potential Energy
Epot(MMFF94)=115.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.655 g/mol  logS: -5.63426  SlogP: 3.81579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363048  Sterimol/B1: 2.19269  Sterimol/B2: 3.28087  Sterimol/B3: 5.2374
  Sterimol/B4: 10.3539  Sterimol/L: 20.1792 
 
 Surface and Volume Properties
  Accessible surface: 799.558  Positive charged surface: 522.192  Negative charged surface: 277.366  Volume: 460.875
  Hydrophobic surface: 674.643  Hydrophilic surface: 124.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01343116
ENAMINE-ZINC03271976