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PUBCHEM-ZINC06500461

 MMsINC code: MMs03769754
Type: Neutral
Formula: C17H23N5O2S
SMILES:   s1c(C)c(nc1NC(=O)CN(C(=O)c1ccncc1)CCN(C)C)C
InChI:   InChI=1/C17H23N5O2S/c1-12-13(2)25-17(19-12)20-15(23)11-22(10-9-21(3)4)16(24)14-5-7-18-8-6-14/h5-8H,9-11H2,1-4H3,(H,19,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.47 g/mol  logS: -2.15935  SlogP: 1.79744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754887  Sterimol/B1: 2.25507  Sterimol/B2: 4.22198  Sterimol/B3: 5.99316
  Sterimol/B4: 9.08999  Sterimol/L: 16.5436 
 
 Surface and Volume Properties
  Accessible surface: 638.007  Positive charged surface: 460.266  Negative charged surface: 177.741  Volume: 342.25
  Hydrophobic surface: 541.964  Hydrophilic surface: 96.043
 
 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


MMs03769755
PUBCHEM-ZINC06500461