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MMsINC code: MMs00236597

Type: Neutral
Formula: C₂₁H₂₀N₄O₂S

SMILES:

S(CC(=O)NCc1occc1)c1ncccc1-c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C21H20N4O2S/c1-13-9-17-18(10-14(13)2)25-20(24-17)16-6-3-7-22-21(16)28-12-19(26)23-11-15-5-4-8-27-15/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8693 kcal/mol

Physical Properties
Molecular Weight: 392.483 g/mol	logS: -7.20464	SlogP: 4.50964	Reactive groups: 0

Topological Properties
Globularity: 0.0138437	Sterimol/B1: 3.03351	Sterimol/B2: 3.45255	Sterimol/B3: 3.95065
Sterimol/B4: 9.24911	Sterimol/L: 20.4248

Surface and Volume Properties
Accessible surface: 689.86	Positive charged surface: 420.722	Negative charged surface: 269.138	Volume: 368.125
Hydrophobic surface: 566.272	Hydrophilic surface: 123.588

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.