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ENAMINE-ZINC03442034

 MMsINC code: MMs01444760
Type: Neutral
Formula: C25H27ClN4O5S2
SMILES:   Clc1ccccc1-c1nc(sc1)NC(=O)C(NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc
1)C(C)C
InChI:   InChI=1/C25H27ClN4O5S2/c1-16(2)22(24(32)29-25-27-21(15-36-25)19-8-3-4-9-20(19)26)28-23(31)17-6-5-7-18(14-17)37(33,34)30-10-12-35-13-11-30/h3-9,14-16,22H,10-13H2,1-2H3,(H,28,31)(H,27,29,32)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=119.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 563.099 g/mol  logS: -7.06407  SlogP: 3.8775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575257  Sterimol/B1: 2.54339  Sterimol/B2: 4.84862  Sterimol/B3: 4.88371
  Sterimol/B4: 8.92142  Sterimol/L: 23.8805 
 
 Surface and Volume Properties
  Accessible surface: 835.275  Positive charged surface: 468.464  Negative charged surface: 366.81  Volume: 487.75
  Hydrophobic surface: 663.547  Hydrophilic surface: 171.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.