MMsINC Database Search


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MMsINC code: MMs02615696

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(=O)(C)c1cc2NC(=O)C(N(c2cc1)C(=O)c1ccccc1C)C

InChI:

InChI=1/C18H18N2O4S/c1-11-6-4-5-7-14(11)18(22)20-12(2)17(21)19-15-10-13(25(3,23)24)8-9-16(15)20/h4-10,12H,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.263 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -4.54163	SlogP: 2.38592	Reactive groups: 0

Topological Properties
Globularity: 0.11301	Sterimol/B1: 2.36409	Sterimol/B2: 3.39556	Sterimol/B3: 4.4684
Sterimol/B4: 7.30926	Sterimol/L: 16.6312

Surface and Volume Properties
Accessible surface: 562.453	Positive charged surface: 292.997	Negative charged surface: 269.457	Volume: 317.75
Hydrophobic surface: 395.797	Hydrophilic surface: 166.656

Pharmacophoric Properties
Hydrogen bond donors: 1	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.