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NIH-ZINC04004213

 MMsINC code: MMs02526706
Type: Neutral
Formula: C21H31N5O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCCN(CC)c1cc(ccc1)C)c1[nH]cnc1
InChI:   InChI=1/C21H31N5O3S/c1-3-25(19-7-4-6-17(2)14-19)11-5-10-23-21(27)18-8-12-26(13-9-18)30(28,29)20-15-22-16-24-20/h4,6-7,14-16,18H,3,5,8-13H2,1-2H3,(H,22,24)(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.577 g/mol  logS: -3.42  SlogP: 2.15162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459937  Sterimol/B1: 2.27938  Sterimol/B2: 2.84527  Sterimol/B3: 5.40857
  Sterimol/B4: 7.5049  Sterimol/L: 21.1823 
 
 Surface and Volume Properties
  Accessible surface: 750.049  Positive charged surface: 527.317  Negative charged surface: 222.732  Volume: 414.125
  Hydrophobic surface: 574.473  Hydrophilic surface: 175.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.