MMsINC Database Search


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MMsINC code: MMs03119957

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc(C(C)C)c(OCC)cc1C

InChI:

InChI=1/C18H24N2O3S/c1-5-23-17-10-14(4)18(11-16(17)13(2)3)24(21,22)20-12-15-8-6-7-9-19-15/h6-11,13,20H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.393 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -3.61451	SlogP: 3.65702	Reactive groups: 0

Topological Properties
Globularity: 0.135328	Sterimol/B1: 2.55834	Sterimol/B2: 2.83067	Sterimol/B3: 6.29992
Sterimol/B4: 7.7254	Sterimol/L: 16.6793

Surface and Volume Properties
Accessible surface: 617.434	Positive charged surface: 400.303	Negative charged surface: 217.13	Volume: 335.875
Hydrophobic surface: 464.699	Hydrophilic surface: 152.735

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.