MMsINC Database Search


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MMsINC code: MMs03516958

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S(=O)(=O)(Nc1ncccc1OCc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H16N2O3S/c21-24(22,16-10-5-2-6-11-16)20-18-17(12-7-13-19-18)23-14-15-8-3-1-4-9-15/h1-13H,14H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0084 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -3.91812	SlogP: 3.7278	Reactive groups: 0

Topological Properties
Globularity: 0.100655	Sterimol/B1: 3.2347	Sterimol/B2: 3.57637	Sterimol/B3: 4.68835
Sterimol/B4: 7.47704	Sterimol/L: 15.6415

Surface and Volume Properties
Accessible surface: 580.372	Positive charged surface: 316.939	Negative charged surface: 263.433	Volume: 310.625
Hydrophobic surface: 489.173	Hydrophilic surface: 91.199

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.