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ENAMINE-ZINC02644509

 MMsINC code: MMs01271128
Type: Neutral
Formula: C26H26N4O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CN2CCN(CC2)c2ccc(O)cc2)cc1)C
InChI:   InChI=1/C26H26N4O2S/c1-18-2-11-23-24(16-18)33-26(28-23)19-3-5-20(6-4-19)27-25(32)17-29-12-14-30(15-13-29)21-7-9-22(31)10-8-21/h2-11,16,31H,12-15,17H2,1H3,(H,27,32)

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Potential Energy
Epot(MMFF94)=198.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.586 g/mol  logS: -6.83819  SlogP: 4.73802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251067  Sterimol/B1: 3.48987  Sterimol/B2: 3.64949  Sterimol/B3: 3.81201
  Sterimol/B4: 7.0601  Sterimol/L: 24.8508 
 
 Surface and Volume Properties
  Accessible surface: 790.822  Positive charged surface: 500.818  Negative charged surface: 290.004  Volume: 437.375
  Hydrophobic surface: 662.994  Hydrophilic surface: 127.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01271129
ENAMINE-ZINC02644509