MMsINC Database Search


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MMsINC code: MMs00115818

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1ccc(C)c(C)c1C

InChI:

InChI=1/C15H18N2O2S/c1-11-7-8-15(13(3)12(11)2)20(18,19)17-10-14-6-4-5-9-16-14/h4-9,17H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9586 kcal/mol

Physical Properties
Molecular Weight: 290.387 g/mol	logS: -2.99385	SlogP: 2.75176	Reactive groups: 0

Topological Properties
Globularity: 0.128767	Sterimol/B1: 2.41949	Sterimol/B2: 3.97666	Sterimol/B3: 5.06813
Sterimol/B4: 6.18141	Sterimol/L: 15.0674

Surface and Volume Properties
Accessible surface: 513.027	Positive charged surface: 301.995	Negative charged surface: 211.031	Volume: 277
Hydrophobic surface: 423.925	Hydrophilic surface: 89.102

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.