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PUBCHEM-ZINC06520184

 MMsINC code: MMs03778697
Type: Neutral
Formula: C18H24N4O3S
SMILES:   S(C=1N(COCCN2CCNCC2)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C18H24N4O3S/c1-14-16(23)20-18(24)22(17(14)26-15-5-3-2-4-6-15)13-25-12-11-21-9-7-19-8-10-21/h2-6,19H,7-13H2,1H3,(H,20,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.481 g/mol  logS: -3.15632  SlogP: 1.4413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125379  Sterimol/B1: 2.36042  Sterimol/B2: 3.26188  Sterimol/B3: 6.26918
  Sterimol/B4: 7.36244  Sterimol/L: 16.028 
 
 Surface and Volume Properties
  Accessible surface: 602.643  Positive charged surface: 420.363  Negative charged surface: 182.279  Volume: 351.75
  Hydrophobic surface: 441.616  Hydrophilic surface: 161.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03778698
PUBCHEM-ZINC06520184