MMsINC Database Search


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MMsINC code: MMs00104243

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C15H18N2O2S/c1-12(2)10-13-5-7-15(8-6-13)20(18,19)17-14-4-3-9-16-11-14/h3-9,11-12,17H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9854 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -3.80816	SlogP: 3.08087	Reactive groups: 0

Topological Properties
Globularity: 0.0841726	Sterimol/B1: 3.40456	Sterimol/B2: 3.82747	Sterimol/B3: 4.29206
Sterimol/B4: 5.81174	Sterimol/L: 14.4534

Surface and Volume Properties
Accessible surface: 511.445	Positive charged surface: 330.773	Negative charged surface: 180.673	Volume: 276.25
Hydrophobic surface: 372.442	Hydrophilic surface: 139.003

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.