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MMsINC code: MMs02039630

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S

SMILES:

S(CCNC(=O)\C=C\c1ccccc1)c1[nH]c(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H21N3O2S/c1-26-18-10-8-17(9-11-18)19-15-23-21(24-19)27-14-13-22-20(25)12-7-16-5-3-2-4-6-16/h2-12,15H,13-14H2,1H3,(H,22,25)(H,23,24)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0901 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -6.50409	SlogP: 4.007	Reactive groups: 0

Topological Properties
Globularity: 0.00208396	Sterimol/B1: 2.37528	Sterimol/B2: 2.37651	Sterimol/B3: 4.13803
Sterimol/B4: 4.83425	Sterimol/L: 25.7713

Surface and Volume Properties
Accessible surface: 708.328	Positive charged surface: 435.942	Negative charged surface: 272.386	Volume: 371
Hydrophobic surface: 564.03	Hydrophilic surface: 144.298

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.