MMsINC Database Search


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MMsINC code: MMs00609419

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S

SMILES:

S=C(Nc1cc(OC)ccc1OC)NC(=O)c1ccccc1

InChI:

InChI=1/C16H16N2O3S/c1-20-12-8-9-14(21-2)13(10-12)17-16(22)18-15(19)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,17,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.232 kcal/mol

Physical Properties
Molecular Weight: 316.381 g/mol	logS: -4.91912	SlogP: 2.8306	Reactive groups: 0

Topological Properties
Globularity: 0.0260917	Sterimol/B1: 2.54326	Sterimol/B2: 2.59541	Sterimol/B3: 3.78197
Sterimol/B4: 8.86554	Sterimol/L: 16.8209

Surface and Volume Properties
Accessible surface: 561.74	Positive charged surface: 365.353	Negative charged surface: 196.386	Volume: 292.5
Hydrophobic surface: 440.931	Hydrophilic surface: 120.809

Pharmacophoric Properties
Hydrogen bond donors: 2	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.