MMsINC Database Search


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MMsINC code: MMs00849386

Type: Neutral
Formula: C₁₆H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(OC)ccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C16H14N2O3S/c1-21-14-8-3-7-13(11-14)18-22(19,20)15-9-2-5-12-6-4-10-17-16(12)15/h2-11,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1096 kcal/mol

Physical Properties
Molecular Weight: 314.365 g/mol	logS: -3.68564	SlogP: 3.0442	Reactive groups: 0

Topological Properties
Globularity: 0.204843	Sterimol/B1: 2.38558	Sterimol/B2: 4.47134	Sterimol/B3: 5.50458
Sterimol/B4: 5.9085	Sterimol/L: 13.08

Surface and Volume Properties
Accessible surface: 488.686	Positive charged surface: 292.116	Negative charged surface: 191.151	Volume: 275.25
Hydrophobic surface: 391.372	Hydrophilic surface: 97.314

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.