MMsINC Database Search


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MMsINC code: MMs00158079

Type: Neutral
Formula: C₂₀H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1ccccc1-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O3S/c1-15-11-13-17(14-12-15)26(24,25)22-20(23)21-19-10-6-5-9-18(19)16-7-3-2-4-8-16/h2-14H,1H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7725 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -6.37544	SlogP: 4.17242	Reactive groups: 0

Topological Properties
Globularity: 0.071801	Sterimol/B1: 2.56201	Sterimol/B2: 5.00606	Sterimol/B3: 5.53009
Sterimol/B4: 6.59534	Sterimol/L: 16.7038

Surface and Volume Properties
Accessible surface: 612.991	Positive charged surface: 316.546	Negative charged surface: 293.031	Volume: 336.5
Hydrophobic surface: 509.021	Hydrophilic surface: 103.97

Pharmacophoric Properties
Hydrogen bond donors: 2	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.