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CHEMDIV-ZINC06800292

 MMsINC code: MMs01028803
Type: Neutral
Formula: C18H24N4O3S
SMILES:   S1(=O)(=O)N=C(C=C(N1C)C(=O)N1CCN(CC1)CC)c1ccc(cc1)C
InChI:   InChI=1/C18H24N4O3S/c1-4-21-9-11-22(12-10-21)18(23)17-13-16(19-26(24,25)20(17)3)15-7-5-14(2)6-8-15/h5-8,13H,4,9-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -3.41517  SlogP: 1.02232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081218  Sterimol/B1: 2.60028  Sterimol/B2: 3.8054  Sterimol/B3: 4.62512
  Sterimol/B4: 8.84767  Sterimol/L: 17.125 
 
 Surface and Volume Properties
  Accessible surface: 625.051  Positive charged surface: 414.006  Negative charged surface: 211.045  Volume: 348.25
  Hydrophobic surface: 495.322  Hydrophilic surface: 129.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01028804
CHEMDIV-ZINC06800292