MMsINC Database Search


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MMsINC code: MMs01723527

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1cccc1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)Nc1ncccc1

InChI:

InChI=1/C20H17N3O2S/c1-14-7-9-15(10-8-14)19(24)22-17(13-16-5-4-12-26-16)20(25)23-18-6-2-3-11-21-18/h2-13H,1H3,(H,22,24)(H,21,23,25)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.441 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -5.20042	SlogP: 3.86112	Reactive groups: 0

Topological Properties
Globularity: 0.03435	Sterimol/B1: 2.90302	Sterimol/B2: 3.09117	Sterimol/B3: 3.85284
Sterimol/B4: 10.113	Sterimol/L: 17.634

Surface and Volume Properties
Accessible surface: 620.263	Positive charged surface: 343.22	Negative charged surface: 277.043	Volume: 340.375
Hydrophobic surface: 543.741	Hydrophilic surface: 76.522

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.