MMsINC Database Search


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MMsINC code: MMs00187643

Type: Neutral
Formula: C₁₈H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(=O)C)c1ccc(cc1)C)C

InChI:

InChI=1/C18H20N2O4S/c1-13-4-10-17(11-5-13)20(25(3,23)24)12-18(22)19-16-8-6-15(7-9-16)14(2)21/h4-11H,12H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3425 kcal/mol

Physical Properties
Molecular Weight: 360.434 g/mol	logS: -4.08106	SlogP: 2.60232	Reactive groups: 0

Topological Properties
Globularity: 0.0794232	Sterimol/B1: 2.29343	Sterimol/B2: 3.08571	Sterimol/B3: 4.80626
Sterimol/B4: 9.2165	Sterimol/L: 16.3996

Surface and Volume Properties
Accessible surface: 624.896	Positive charged surface: 349.345	Negative charged surface: 275.551	Volume: 331.625
Hydrophobic surface: 491.946	Hydrophilic surface: 132.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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.