MMsINC Database Search


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MMsINC code: MMs03117025

Type: Neutral
Formula: C₁₅H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1cc(ccc1OC)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1035 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -3.34332	SlogP: 3.0144	Reactive groups: 0

Topological Properties
Globularity: 0.238066	Sterimol/B1: 4.05334	Sterimol/B2: 5.01244	Sterimol/B3: 5.23994
Sterimol/B4: 6.29585	Sterimol/L: 12.1524

Surface and Volume Properties
Accessible surface: 517.499	Positive charged surface: 357.572	Negative charged surface: 159.927	Volume: 281.875
Hydrophobic surface: 384.014	Hydrophilic surface: 133.485

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.