MMsINC Database Search


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MMsINC code: MMs02992793

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N\N=C\C(=C/c1ccccc1)\C)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O2S/c1-14-8-10-17(11-9-14)22(20,21)19-18-13-15(2)12-16-6-4-3-5-7-16/h3-13,19H,1-2H3/b15-12+,18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0781 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.50933	SlogP: 3.36262	Reactive groups: 0

Topological Properties
Globularity: 0.0853362	Sterimol/B1: 2.26245	Sterimol/B2: 3.50511	Sterimol/B3: 4.48156
Sterimol/B4: 8.18914	Sterimol/L: 16.1601

Surface and Volume Properties
Accessible surface: 573.718	Positive charged surface: 309.378	Negative charged surface: 264.341	Volume: 302.25
Hydrophobic surface: 465.767	Hydrophilic surface: 107.951

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.