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MMsINC code: MMs00236586

Type: Neutral
Formula: C₂₂H₂₁N₅OS

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H21N5OS/c1-27(2)16-11-9-15(10-12-16)24-20(28)14-29-22-17(6-5-13-23-22)21-25-18-7-3-4-8-19(18)26-21/h3-13H,14H2,1-2H3,(H,24,28)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.618 kcal/mol

Physical Properties
Molecular Weight: 403.51 g/mol	logS: -6.4886	SlogP: 4.4217	Reactive groups: 0

Topological Properties
Globularity: 0.0131526	Sterimol/B1: 2.53701	Sterimol/B2: 3.73343	Sterimol/B3: 4.59983
Sterimol/B4: 9.03778	Sterimol/L: 19.3889

Surface and Volume Properties
Accessible surface: 697.506	Positive charged surface: 481.796	Negative charged surface: 215.71	Volume: 384.625
Hydrophobic surface: 596.386	Hydrophilic surface: 101.12

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.