MMsINC Database Search


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MMsINC code: MMs01511250

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7986 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.61165	SlogP: 1.68851	Reactive groups: 0

Topological Properties
Globularity: 0.0209017	Sterimol/B1: 3.10263	Sterimol/B2: 3.6151	Sterimol/B3: 3.63239
Sterimol/B4: 5.17307	Sterimol/L: 22.111

Surface and Volume Properties
Accessible surface: 655.823	Positive charged surface: 384.144	Negative charged surface: 271.68	Volume: 338.75
Hydrophobic surface: 461.972	Hydrophilic surface: 193.851

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01511251
ENAMINE-ZINC03565726