MMsINC Database Search


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MMsINC code: MMs02039626

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(CCNC(=O)COc1ccccc1)c1[nH]c(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C20H21N3O3S/c1-25-16-9-7-15(8-10-16)18-13-22-20(23-18)27-12-11-21-19(24)14-26-17-5-3-2-4-6-17/h2-10,13H,11-12,14H2,1H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8083 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -6.07509	SlogP: 3.3726	Reactive groups: 0

Topological Properties
Globularity: 0.00277085	Sterimol/B1: 2.37468	Sterimol/B2: 2.37829	Sterimol/B3: 3.78253
Sterimol/B4: 4.70042	Sterimol/L: 25.7368

Surface and Volume Properties
Accessible surface: 709.517	Positive charged surface: 458.38	Negative charged surface: 251.136	Volume: 365.875
Hydrophobic surface: 558.153	Hydrophilic surface: 151.364

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.