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PUBCHEM-ZINC03641017

 MMsINC code: MMs03031246
Type: Neutral
Formula: C16H26N4O2S2
SMILES:   S(=O)(=O)(N)c1ccc(NC(=S)NC2CC(NC(C2)(C)C)(C)C)cc1
InChI:   InChI=1/C16H26N4O2S2/c1-15(2)9-12(10-16(3,4)20-15)19-14(23)18-11-5-7-13(8-6-11)24(17,21)22/h5-8,12,20H,9-10H2,1-4H3,(H2,17,21,22)(H2,18,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.542 g/mol  logS: -4.4996  SlogP: 1.9296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06233  Sterimol/B1: 1.969  Sterimol/B2: 3.3177  Sterimol/B3: 5.46259
  Sterimol/B4: 5.82587  Sterimol/L: 18.0618 
 
 Surface and Volume Properties
  Accessible surface: 611.042  Positive charged surface: 373.909  Negative charged surface: 237.133  Volume: 341.875
  Hydrophobic surface: 326.752  Hydrophilic surface: 284.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03031247
PUBCHEM-ZINC03641017