MMsINC Database Search


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MMsINC code: MMs02612487

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1-c1cn(nc1)C(C)C)c1ccccc1

InChI:

InChI=1/C18H19N3O2S/c1-14(2)21-13-15(12-19-21)17-10-6-7-11-18(17)20-24(22,23)16-8-4-3-5-9-16/h3-14,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8979 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -4.45757	SlogP: 4.0273	Reactive groups: 0

Topological Properties
Globularity: 0.228114	Sterimol/B1: 3.98647	Sterimol/B2: 4.09622	Sterimol/B3: 4.79413
Sterimol/B4: 7.261	Sterimol/L: 12.7144

Surface and Volume Properties
Accessible surface: 566.297	Positive charged surface: 325.503	Negative charged surface: 240.794	Volume: 321.25
Hydrophobic surface: 440.468	Hydrophilic surface: 125.829

Pharmacophoric Properties
Hydrogen bond donors: 1	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.