MMsINC Database Search


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MMsINC code: MMs01601173

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1cccc1C(=O)NC(C)c1nc2c(n1Cc1ccccc1C)cccc2

InChI:

InChI=1/C22H21N3OS/c1-15-8-3-4-9-17(15)14-25-19-11-6-5-10-18(19)24-21(25)16(2)23-22(26)20-12-7-13-27-20/h3-13,16H,14H2,1-2H3,(H,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4784 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -5.82014	SlogP: 5.30742	Reactive groups: 0

Topological Properties
Globularity: 0.248574	Sterimol/B1: 2.82734	Sterimol/B2: 3.67972	Sterimol/B3: 6.16398
Sterimol/B4: 9.81277	Sterimol/L: 15.4648

Surface and Volume Properties
Accessible surface: 643.935	Positive charged surface: 338.403	Negative charged surface: 305.532	Volume: 368.25
Hydrophobic surface: 571.542	Hydrophilic surface: 72.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.