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ENAMINE-ZINC03287600

 MMsINC code: MMs01351366
Type: Neutral
Formula: C18H22N4O4S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)cc1
InChI:   InChI=1/C18H22N4O4S2/c23-16(12-20-17(24)13-4-2-1-3-5-13)21-14-6-8-15(9-7-14)28(25,26)22-18-19-10-11-27-18/h6-11,13H,1-5,12H2,(H,19,22)(H,20,24)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.53 g/mol  logS: -4.74727  SlogP: 2.5789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314247  Sterimol/B1: 3.80759  Sterimol/B2: 4.27906  Sterimol/B3: 4.33948
  Sterimol/B4: 5.093  Sterimol/L: 20.5476 
 
 Surface and Volume Properties
  Accessible surface: 669.138  Positive charged surface: 426.396  Negative charged surface: 242.742  Volume: 363.75
  Hydrophobic surface: 472.149  Hydrophilic surface: 196.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.