MMsINC Database Search


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MMsINC code: MMs02697413

Type: Neutral
Formula: C₁₇H₁₆N₂O₂S

SMILES:

S1CCN=C1NC(=O)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C17H16N2O2S/c20-16(19-17-18-10-11-22-17)14-6-8-15(9-7-14)21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8414 kcal/mol

Physical Properties
Molecular Weight: 312.393 g/mol	logS: -5.02805	SlogP: 3.3646	Reactive groups: 0

Topological Properties
Globularity: 0.0283944	Sterimol/B1: 3.13946	Sterimol/B2: 3.61742	Sterimol/B3: 3.6175
Sterimol/B4: 4.51679	Sterimol/L: 19.7514

Surface and Volume Properties
Accessible surface: 573.68	Positive charged surface: 341.787	Negative charged surface: 231.893	Volume: 295
Hydrophobic surface: 458.032	Hydrophilic surface: 115.648

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.