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MMsINC code: MMs02014741

Type: Neutral
Formula: C₂₄H₂₁N₃O₂S

SMILES:

s1c2c(CCN(C2)Cc2ccccc2)c(C#N)c1NC(=O)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C24H21N3O2S/c1-16(28)18-7-9-19(10-8-18)23(29)26-24-21(13-25)20-11-12-27(15-22(20)30-24)14-17-5-3-2-4-6-17/h2-10H,11-12,14-15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.575 kcal/mol

Physical Properties
Molecular Weight: 415.517 g/mol	logS: -5.95922	SlogP: 5.16575	Reactive groups: 0

Topological Properties
Globularity: 0.0302796	Sterimol/B1: 3.68121	Sterimol/B2: 4.03329	Sterimol/B3: 5.45048
Sterimol/B4: 5.92648	Sterimol/L: 20.4757

Surface and Volume Properties
Accessible surface: 691.945	Positive charged surface: 392.962	Negative charged surface: 298.983	Volume: 393.375
Hydrophobic surface: 545.149	Hydrophilic surface: 146.796

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02014742
IFLAB-ZINC04086964