MMsINC Database Search


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MMsINC code: MMs00182890

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C21H20N2O3S/c1-15-6-3-9-18(12-15)22-21(24)17-8-5-11-20(14-17)27(25,26)23-19-10-4-7-16(2)13-19/h3-14,23H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1027 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.96455	SlogP: 4.35654	Reactive groups: 0

Topological Properties
Globularity: 0.0951421	Sterimol/B1: 4.29286	Sterimol/B2: 4.53502	Sterimol/B3: 5.43549
Sterimol/B4: 5.59112	Sterimol/L: 16.0964

Surface and Volume Properties
Accessible surface: 634.894	Positive charged surface: 350.728	Negative charged surface: 284.166	Volume: 356.125
Hydrophobic surface: 520.126	Hydrophilic surface: 114.768

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.