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IBS-ZINC04650310

 MMsINC code: MMs01887759
Type: Tautomer
Formula: C18H19N5O3S
SMILES:   S=C1NC(=O)/C(=C\NCCCn2ccnc2)/C(=O)N1c1ccc(OC)cc1
InChI:   InChI=1/C18H19N5O3S/c1-26-14-5-3-13(4-6-14)23-17(25)15(16(24)21-18(23)27)11-19-7-2-9-22-10-8-20-12-22/h3-6,8,10-12,19H,2,7,9H2,1H3,(H,21,24,27)/b15-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.448 g/mol  logS: -4.09276  SlogP: 1.4696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050065  Sterimol/B1: 2.33743  Sterimol/B2: 2.98461  Sterimol/B3: 4.21298
  Sterimol/B4: 10.8251  Sterimol/L: 16.0237 
 
 Surface and Volume Properties
  Accessible surface: 656.889  Positive charged surface: 441.928  Negative charged surface: 214.961  Volume: 350.5
  Hydrophobic surface: 447.234  Hydrophilic surface: 209.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01887758
IBS-ZINC04650310