MMsINC Database Search


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MMsINC code: MMs01065691

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N1CCC(=CC1)c1ccccc1)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C20H19N3O2S/c24-26(25,20-9-7-19(8-10-20)23-14-4-13-21-23)22-15-11-18(12-16-22)17-5-2-1-3-6-17/h1-11,13-14H,12,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1171 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -3.76642	SlogP: 3.3503	Reactive groups: 0

Topological Properties
Globularity: 0.126564	Sterimol/B1: 2.46897	Sterimol/B2: 3.57958	Sterimol/B3: 3.69149
Sterimol/B4: 9.49943	Sterimol/L: 15.5323

Surface and Volume Properties
Accessible surface: 604.878	Positive charged surface: 345.659	Negative charged surface: 259.219	Volume: 340.5
Hydrophobic surface: 498.983	Hydrophilic surface: 105.895

Pharmacophoric Properties
Hydrogen bond donors: 0	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.