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ENAMINE-ZINC04387825

 MMsINC code: MMs01539150
Type: Neutral
Formula: C15H18N4O3S2
SMILES:   s1cnnc1NC(=O)C1N(S(=O)(=O)c2ccc(cc2)C)CCCC1
InChI:   InChI=1/C15H18N4O3S2/c1-11-5-7-12(8-6-11)24(21,22)19-9-3-2-4-13(19)14(20)17-15-18-16-10-23-15/h5-8,10,13H,2-4,9H2,1H3,(H,17,18,20)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.466 g/mol  logS: -4.46115  SlogP: 2.02842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171715  Sterimol/B1: 2.99243  Sterimol/B2: 3.26116  Sterimol/B3: 5.64707
  Sterimol/B4: 8.2791  Sterimol/L: 14.4768 
 
 Surface and Volume Properties
  Accessible surface: 555.87  Positive charged surface: 328.81  Negative charged surface: 227.06  Volume: 311.875
  Hydrophobic surface: 411.805  Hydrophilic surface: 144.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.