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MMsINC code: MMs00971642

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

s1cc(cc1)CCNC(=O)c1n(c-2c(c1)C(=O)N(c1c-2cccc1)C)C

InChI:

InChI=1/C20H19N3O2S/c1-22-17(19(24)21-9-7-13-8-10-26-12-13)11-15-18(22)14-5-3-4-6-16(14)23(2)20(15)25/h3-6,8,10-12H,7,9H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.626 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -4.11796	SlogP: 3.67527	Reactive groups: 0

Topological Properties
Globularity: 0.0238495	Sterimol/B1: 3.3025	Sterimol/B2: 3.32292	Sterimol/B3: 3.84305
Sterimol/B4: 7.16802	Sterimol/L: 18.7131

Surface and Volume Properties
Accessible surface: 611.32	Positive charged surface: 346.88	Negative charged surface: 264.439	Volume: 339.875
Hydrophobic surface: 517.646	Hydrophilic surface: 93.674

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

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Ions/Tautomers related molecules: no related molecules available.