MMsINC Database Search


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MMsINC code: MMs03123497

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

S1\C(=C/c2ccc(O)cc2)\C(=O)N(CC(=O)Nc2ccc(cc2)CC)C1=O

InChI:

InChI=1/C20H18N2O4S/c1-2-13-3-7-15(8-4-13)21-18(24)12-22-19(25)17(27-20(22)26)11-14-5-9-16(23)10-6-14/h3-11,23H,2,12H2,1H3,(H,21,24)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4075 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -5.60829	SlogP: 3.62957	Reactive groups: 0

Topological Properties
Globularity: 0.0628545	Sterimol/B1: 2.97843	Sterimol/B2: 4.7855	Sterimol/B3: 5.12805
Sterimol/B4: 6.86782	Sterimol/L: 18.5869

Surface and Volume Properties
Accessible surface: 639.636	Positive charged surface: 359.048	Negative charged surface: 280.588	Volume: 345.375
Hydrophobic surface: 419.48	Hydrophilic surface: 220.156

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.