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CHEMDIV-ZINC06746119

 MMsINC code: MMs01009149
Type: Neutral
Formula: C15H20N4O2S
SMILES:   S(=O)(=O)(N1CC(N(CC1)c1ccc(cc1)C)C)c1nc[nH]c1
InChI:   InChI=1/C15H20N4O2S/c1-12-3-5-14(6-4-12)19-8-7-18(10-13(19)2)22(20,21)15-9-16-11-17-15/h3-6,9,11,13H,7-8,10H2,1-2H3,(H,16,17)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.417 g/mol  logS: -2.88564  SlogP: 1.61752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147989  Sterimol/B1: 3.75742  Sterimol/B2: 4.03551  Sterimol/B3: 4.3618
  Sterimol/B4: 5.85353  Sterimol/L: 13.9835 
 
 Surface and Volume Properties
  Accessible surface: 538.359  Positive charged surface: 360.072  Negative charged surface: 178.287  Volume: 296.5
  Hydrophobic surface: 396.046  Hydrophilic surface: 142.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.