MMsINC Database Search


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MMsINC code: MMs00360348

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1occc1)C)c1ccc(cc1)C

InChI:

InChI=1/C15H18N2O4S/c1-12-5-7-14(8-6-12)22(19,20)17(2)11-15(18)16-10-13-4-3-9-21-13/h3-9H,10-11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3043 kcal/mol

Physical Properties
Molecular Weight: 322.385 g/mol	logS: -3.4644	SlogP: 1.79132	Reactive groups: 0

Topological Properties
Globularity: 0.0935397	Sterimol/B1: 2.11261	Sterimol/B2: 2.82833	Sterimol/B3: 4.83557
Sterimol/B4: 9.42971	Sterimol/L: 14.9475

Surface and Volume Properties
Accessible surface: 557.994	Positive charged surface: 330.762	Negative charged surface: 227.233	Volume: 293.125
Hydrophobic surface: 445.177	Hydrophilic surface: 112.817

Pharmacophoric Properties
Hydrogen bond donors: 1	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.