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ASINEX-ZINC02573543

 MMsINC code: MMs00275225
Type: Neutral
Formula: C13H20N4O2S
SMILES:   S(C)c1nc2N(C)C(=O)NC(=O)c2n1CCCCCC
InChI:   InChI=1/C13H20N4O2S/c1-4-5-6-7-8-17-9-10(14-13(17)20-3)16(2)12(19)15-11(9)18/h4-8H2,1-3H3,(H,15,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.6641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.395 g/mol  logS: -4.4921  SlogP: 2.7513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594249  Sterimol/B1: 2.24712  Sterimol/B2: 4.46279  Sterimol/B3: 4.87378
  Sterimol/B4: 6.88747  Sterimol/L: 16.1932 
 
 Surface and Volume Properties
  Accessible surface: 546.329  Positive charged surface: 388.756  Negative charged surface: 157.573  Volume: 280.875
  Hydrophobic surface: 356.886  Hydrophilic surface: 189.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.