MMsINC Database Search


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MMsINC code: MMs02595512

Type: Neutral
Formula: C₁₇H₁₄N₂O₂S

SMILES:

S1\C(=C/C=C/c2occc2)\C(=O)N=C1Nc1cc(ccc1)C

InChI:

InChI=1/C17H14N2O2S/c1-12-5-2-6-13(11-12)18-17-19-16(20)15(22-17)9-3-7-14-8-4-10-21-14/h2-11H,1H3,(H,18,19,20)/b7-3+,15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3864 kcal/mol

Physical Properties
Molecular Weight: 310.377 g/mol	logS: -5.7406	SlogP: 4.22662	Reactive groups: 0

Topological Properties
Globularity: 0.0111209	Sterimol/B1: 2.01946	Sterimol/B2: 2.29771	Sterimol/B3: 3.36742
Sterimol/B4: 7.83233	Sterimol/L: 18.3156

Surface and Volume Properties
Accessible surface: 570.85	Positive charged surface: 283.254	Negative charged surface: 287.595	Volume: 291.625
Hydrophobic surface: 442.657	Hydrophilic surface: 128.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.