MMsINC Database Search


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MMsINC code: MMs01659516

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(Oc2ccccc2C(=O)C)nc1

InChI:

InChI=1/C21H20N2O4S/c1-3-23(17-9-5-4-6-10-17)28(25,26)18-13-14-21(22-15-18)27-20-12-8-7-11-19(20)16(2)24/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4417 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -4.59761	SlogP: 4.2917	Reactive groups: 0

Topological Properties
Globularity: 0.152159	Sterimol/B1: 2.97119	Sterimol/B2: 3.12856	Sterimol/B3: 6.18971
Sterimol/B4: 6.33503	Sterimol/L: 17.0419

Surface and Volume Properties
Accessible surface: 622.624	Positive charged surface: 348.882	Negative charged surface: 273.742	Volume: 365.375
Hydrophobic surface: 528.722	Hydrophilic surface: 93.902

Pharmacophoric Properties
Hydrogen bond donors: 0	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.