MMsINC Database Search


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MMsINC code: MMs00694572

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1c2cc(NC(=O)c3ccccc3OC)ccc2nc1C

InChI:

InChI=1/C16H14N2O2S/c1-10-17-13-8-7-11(9-15(13)21-10)18-16(19)12-5-3-4-6-14(12)20-2/h3-9H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7542 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.08265	SlogP: 3.86562	Reactive groups: 0

Topological Properties
Globularity: 0.0154375	Sterimol/B1: 2.78525	Sterimol/B2: 2.91266	Sterimol/B3: 4.11147
Sterimol/B4: 5.76358	Sterimol/L: 16.8273

Surface and Volume Properties
Accessible surface: 536.268	Positive charged surface: 325.467	Negative charged surface: 210.801	Volume: 277.625
Hydrophobic surface: 478.956	Hydrophilic surface: 57.312

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.