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PUBCHEM-ZINC00424572

 MMsINC code: MMs02681581
Type: Neutral
Formula: C16H22N4OS
SMILES:   S=C1Nc2ncccc2C(=O)N1CCCN1CCCCCC1
InChI:   InChI=1/C16H22N4OS/c21-15-13-7-5-8-17-14(13)18-16(22)20(15)12-6-11-19-9-3-1-2-4-10-19/h5,7-8H,1-4,6,9-12H2,(H,17,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.445 g/mol  logS: -3.17557  SlogP: 2.5003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806196  Sterimol/B1: 2.79956  Sterimol/B2: 3.30908  Sterimol/B3: 4.42072
  Sterimol/B4: 6.79257  Sterimol/L: 16.596 
 
 Surface and Volume Properties
  Accessible surface: 555.161  Positive charged surface: 389.701  Negative charged surface: 165.46  Volume: 303.75
  Hydrophobic surface: 412.712  Hydrophilic surface: 142.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02681582
PUBCHEM-ZINC00424572