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MMsINC code: MMs01920865

Type: Neutral
Formula: C₂₀H₁₅N₃O₃S

SMILES:

S\1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N(C)/C/1=N/c1ccc(cc1)C(O)=
O

InChI:

InChI=1/C20H15N3O3S/c1-23-18(24)17(10-13-11-21-16-5-3-2-4-15(13)16)27-20(23)22-14-8-6-12(7-9-14)19(25)26/h2-11,21H,1H3,(H,25,26)/b17-10-,22-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5707 kcal/mol

Physical Properties
Molecular Weight: 377.424 g/mol	logS: -5.1626	SlogP: 4.0999	Reactive groups: 0

Topological Properties
Globularity: 0.0268171	Sterimol/B1: 2.29789	Sterimol/B2: 2.9338	Sterimol/B3: 2.9814
Sterimol/B4: 10.8948	Sterimol/L: 16.719

Surface and Volume Properties
Accessible surface: 621.671	Positive charged surface: 349.441	Negative charged surface: 266.647	Volume: 338.125
Hydrophobic surface: 419.29	Hydrophilic surface: 202.381

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

MMs01920866
IBS-ZINC05068503