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ENAMINE-ZINC03274802

 MMsINC code: MMs01344685
Type: Tautomer
Formula: C26H29ClN4O3S2
SMILES:   Clc1ccc(cc1S(=O)(=O)N1CCCCCC1)C(=O)Nc1sc2c(n1)CCN(C2)Cc1cccc
c1
InChI:   InChI=1/C26H29ClN4O3S2/c27-21-11-10-20(16-24(21)36(33,34)31-13-6-1-2-7-14-31)25(32)29-26-28-22-12-15-30(18-23(22)35-26)17-19-8-4-3-5-9-19/h3-5,8-11,16H,1-2,6-7,12-15,17-18H2,(H,28,29,32)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.128 g/mol  logS: -6.55907  SlogP: 5.70457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444968  Sterimol/B1: 2.42438  Sterimol/B2: 4.83142  Sterimol/B3: 5.77833
  Sterimol/B4: 7.07573  Sterimol/L: 22.8523 
 
 Surface and Volume Properties
  Accessible surface: 804.256  Positive charged surface: 485.347  Negative charged surface: 318.91  Volume: 479.5
  Hydrophobic surface: 689.121  Hydrophilic surface: 115.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01344684
ENAMINE-ZINC03274802