MMsINC Database Search


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MMsINC code: MMs00965666

Type: Tautomer
Formula: C₂₂H₂₁N₃S

SMILES:

S(Cc1ccc(cc1)C)c1nc2c(n1Cc1ccccc1C)cncc2

InChI:

InChI=1/C22H21N3S/c1-16-7-9-18(10-8-16)15-26-22-24-20-11-12-23-13-21(20)25(22)14-19-6-4-3-5-17(19)2/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0874 kcal/mol

Physical Properties
Molecular Weight: 359.497 g/mol	logS: -6.54723	SlogP: 5.92154	Reactive groups: 0

Topological Properties
Globularity: 0.111884	Sterimol/B1: 3.91009	Sterimol/B2: 4.75542	Sterimol/B3: 4.82341
Sterimol/B4: 7.75967	Sterimol/L: 15.996

Surface and Volume Properties
Accessible surface: 643.46	Positive charged surface: 399.427	Negative charged surface: 244.032	Volume: 358.875
Hydrophobic surface: 577.775	Hydrophilic surface: 65.685

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

search links for this molecule:

Parent related molecule:

MMs00965665
CHEMDIV-ZINC04913731