MMsINC Database Search


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MMsINC code: MMs01569178

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)NC(CC)CO

InChI:

InChI=1/C18H22N2O4S/c1-2-16(13-21)20-18(22)15-9-6-10-17(11-15)25(23,24)19-12-14-7-4-3-5-8-14/h3-11,16,19,21H,2,12-13H2,1H3,(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7763 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.46333	SlogP: 1.9322	Reactive groups: 0

Topological Properties
Globularity: 0.112376	Sterimol/B1: 2.30062	Sterimol/B2: 3.21527	Sterimol/B3: 6.09544
Sterimol/B4: 6.44559	Sterimol/L: 17.2624

Surface and Volume Properties
Accessible surface: 630.646	Positive charged surface: 378.589	Negative charged surface: 252.058	Volume: 336
Hydrophobic surface: 456.991	Hydrophilic surface: 173.655

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.