MMsINC Database Search


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MMsINC code: MMs00178990

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C15H18N2O3S/c1-3-20-15-8-7-14(10-12(15)2)21(18,19)17-11-13-6-4-5-9-16-13/h4-10,17H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2182 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.4236	SlogP: 2.53362	Reactive groups: 0

Topological Properties
Globularity: 0.106579	Sterimol/B1: 3.15184	Sterimol/B2: 4.18687	Sterimol/B3: 4.90519
Sterimol/B4: 6.52741	Sterimol/L: 16.8899

Surface and Volume Properties
Accessible surface: 563.055	Positive charged surface: 350.384	Negative charged surface: 212.671	Volume: 286.875
Hydrophobic surface: 440.922	Hydrophilic surface: 122.133

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.