MMsINC Database Search


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MMsINC code: MMs00181324

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.456 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -6.626	SlogP: 4.33912	Reactive groups: 0

Topological Properties
Globularity: 0.0641534	Sterimol/B1: 2.03138	Sterimol/B2: 3.03498	Sterimol/B3: 4.06616
Sterimol/B4: 8.53697	Sterimol/L: 16.7825

Surface and Volume Properties
Accessible surface: 610.777	Positive charged surface: 331.217	Negative charged surface: 279.56	Volume: 336.125
Hydrophobic surface: 493.902	Hydrophilic surface: 116.875

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.