MMsINC Database Search


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MMsINC code: MMs00985503

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccccc1)CC(=O)NCc1occc1

InChI:

InChI=1/C18H18N2O4S/c1-13-16(20-18(24-13)14-6-3-2-4-7-14)11-25(22)12-17(21)19-10-15-8-5-9-23-15/h2-9H,10-12H2,1H3,(H,19,21)/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2919 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -5.27763	SlogP: 3.34092	Reactive groups: 0

Topological Properties
Globularity: 0.0254257	Sterimol/B1: 2.07343	Sterimol/B2: 3.42085	Sterimol/B3: 3.45702
Sterimol/B4: 8.35221	Sterimol/L: 21.2181

Surface and Volume Properties
Accessible surface: 649.429	Positive charged surface: 381.776	Negative charged surface: 267.652	Volume: 329.25
Hydrophobic surface: 531.014	Hydrophilic surface: 118.415

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.