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ENAMINE-ZINC06589888

 MMsINC code: MMs01680996
Type: Tautomer
Formula: C19H17N3S
SMILES:   S(Cc1nc2n(c1)C=CC=C2C)c1nc2c(cccc2)c(c1)C
InChI:   InChI=1/C19H17N3S/c1-13-6-5-9-22-11-15(20-19(13)22)12-23-18-10-14(2)16-7-3-4-8-17(16)21-18/h3-11H,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -4.94861  SlogP: 5.18602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676056  Sterimol/B1: 1.969  Sterimol/B2: 4.86039  Sterimol/B3: 5.1823
  Sterimol/B4: 6.82323  Sterimol/L: 17.653 
 
 Surface and Volume Properties
  Accessible surface: 592.594  Positive charged surface: 331.802  Negative charged surface: 255.507  Volume: 312.125
  Hydrophobic surface: 510.037  Hydrophilic surface: 82.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01680995
ENAMINE-ZINC06589888