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CHEMDIV-ZINC03911533

 MMsINC code: MMs00920914
Type: Tautomer
Formula: C19H17N3S
SMILES:   s1cc(cc1)-c1nc2n(c1Nc1ccc(cc1)C)C(=CC=C2)C
InChI:   InChI=1/C19H17N3S/c1-13-6-8-16(9-7-13)20-19-18(15-10-11-23-12-15)21-17-5-3-4-14(2)22(17)19/h3-12,20H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -5.37631  SlogP: 5.55122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201021  Sterimol/B1: 2.60964  Sterimol/B2: 3.49468  Sterimol/B3: 5.28398
  Sterimol/B4: 8.6756  Sterimol/L: 14.0213 
 
 Surface and Volume Properties
  Accessible surface: 554.203  Positive charged surface: 287.9  Negative charged surface: 263.536  Volume: 312.75
  Hydrophobic surface: 528.283  Hydrophilic surface: 25.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00920913
CHEMDIV-ZINC03911533