MMsINC Database Search


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MMsINC code: MMs00921033

Type: Tautomer
Formula: C₂₂H₂₁N₃S

SMILES:

S(C)c1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.964 kcal/mol

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

Topological Properties
Globularity: 0.0845024	Sterimol/B1: 3.89611	Sterimol/B2: 4.18489	Sterimol/B3: 4.26716
Sterimol/B4: 8.34659	Sterimol/L: 17.2763

Surface and Volume Properties
Accessible surface: 625.48	Positive charged surface: 344.609	Negative charged surface: 280.872	Volume: 358.875
Hydrophobic surface: 562.288	Hydrophilic surface: 63.192

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

search links for this molecule:

Parent related molecule:

MMs00921032
CHEMDIV-ZINC03911641