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PUBCHEM-ZINC00424544

 MMsINC code: MMs02681553
Type: Neutral
Formula: C14H18N4O2S
SMILES:   S=C1Nc2ncccc2C(=O)N1CCCN1CCOCC1
InChI:   InChI=1/C14H18N4O2S/c19-13-11-3-1-4-15-12(11)16-14(21)18(13)6-2-5-17-7-9-20-10-8-17/h1,3-4H,2,5-10H2,(H,15,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.39 g/mol  logS: -2.51113  SlogP: 0.9565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658738  Sterimol/B1: 2.92512  Sterimol/B2: 3.40531  Sterimol/B3: 3.54182
  Sterimol/B4: 7.08405  Sterimol/L: 16.5822 
 
 Surface and Volume Properties
  Accessible surface: 531.379  Positive charged surface: 382.516  Negative charged surface: 148.863  Volume: 280.375
  Hydrophobic surface: 373.656  Hydrophilic surface: 157.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02681554
PUBCHEM-ZINC00424544