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CHEMDIV-ZINC00429631

 MMsINC code: MMs00853416
Type: Neutral
Formula: C15H20N4O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1cc(ccc1C)C)c1nc[nH]c1
InChI:   InChI=1/C15H20N4O2S/c1-12-3-4-13(2)14(9-12)18-5-7-19(8-6-18)22(20,21)15-10-16-11-17-15/h3-4,9-11H,5-8H2,1-2H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.417 g/mol  logS: -2.7189  SlogP: 1.53744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793221  Sterimol/B1: 2.23847  Sterimol/B2: 3.51439  Sterimol/B3: 3.65712
  Sterimol/B4: 7.29234  Sterimol/L: 16.0028 
 
 Surface and Volume Properties
  Accessible surface: 551.889  Positive charged surface: 373.303  Negative charged surface: 178.586  Volume: 300
  Hydrophobic surface: 423.692  Hydrophilic surface: 128.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.