MMsINC Database Search


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MMsINC code: MMs02556743

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

S1\C(=C\C(=C\c2ccccc2)\C)\C(=O)N=C1N(C)c1ccc(O)cc1

InChI:

InChI=1/C20H18N2O2S/c1-14(12-15-6-4-3-5-7-15)13-18-19(24)21-20(25-18)22(2)16-8-10-17(23)11-9-16/h3-13,23H,1-2H3/b14-12-,18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.225 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -5.69102	SlogP: 4.4452	Reactive groups: 0

Topological Properties
Globularity: 0.0874545	Sterimol/B1: 2.04818	Sterimol/B2: 4.17637	Sterimol/B3: 4.39744
Sterimol/B4: 8.43102	Sterimol/L: 17.6025

Surface and Volume Properties
Accessible surface: 607.771	Positive charged surface: 360.293	Negative charged surface: 247.478	Volume: 336
Hydrophobic surface: 486.034	Hydrophilic surface: 121.737

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.