MMsINC Database Search


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MMsINC code: MMs00920993

Type: Tautomer
Formula: C₂₂H₂₁N₃S

SMILES:

S(C)c1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1Nc1ccc(cc1)C

InChI:

InChI=1/C22H21N3S/c1-15-4-9-18(10-5-15)23-22-21(17-7-11-19(26-3)12-8-17)24-20-13-6-16(2)14-25(20)22/h4-14,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.762 kcal/mol

Physical Properties
Molecular Weight: 359.497 g/mol	logS: -6.45475	SlogP: 6.21162	Reactive groups: 0

Topological Properties
Globularity: 0.0750993	Sterimol/B1: 2.17924	Sterimol/B2: 2.67294	Sterimol/B3: 4.89571
Sterimol/B4: 10.958	Sterimol/L: 16.9035

Surface and Volume Properties
Accessible surface: 644.88	Positive charged surface: 357.933	Negative charged surface: 286.947	Volume: 360.625
Hydrophobic surface: 575.011	Hydrophilic surface: 69.869

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:

MMs00920992
CHEMDIV-ZINC03911606