MMsINC Database Search


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MMsINC code: MMs01000677

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(C)c(OCC)cc1C

InChI:

InChI=1/C15H18N2O3S/c1-4-20-14-8-12(3)15(9-11(14)2)21(18,19)17-13-6-5-7-16-10-13/h5-10,17H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2972 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.48711	SlogP: 2.89794	Reactive groups: 0

Topological Properties
Globularity: 0.246687	Sterimol/B1: 3.75788	Sterimol/B2: 4.37429	Sterimol/B3: 5.25837
Sterimol/B4: 5.66057	Sterimol/L: 13.2688

Surface and Volume Properties
Accessible surface: 525.283	Positive charged surface: 341.617	Negative charged surface: 183.666	Volume: 283.75
Hydrophobic surface: 414.014	Hydrophilic surface: 111.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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.