MMsINC Database Search


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MMsINC code: MMs02560268

Type: Ionized
Formula: C₁₈H₁₈NO₄S-

SMILES:

S(Cc1cc(ccc1)C(=O)[O-])CC(=O)Nc1ccccc1OCC

InChI:

InChI=1/C18H19NO4S/c1-2-23-16-9-4-3-8-15(16)19-17(20)12-24-11-13-6-5-7-14(10-13)18(21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9576 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.95419	SlogP: 2.5871	Reactive groups: 0

Topological Properties
Globularity: 0.0679599	Sterimol/B1: 2.48824	Sterimol/B2: 3.77857	Sterimol/B3: 4.36287
Sterimol/B4: 8.62282	Sterimol/L: 16.4119

Surface and Volume Properties
Accessible surface: 613.586	Positive charged surface: 349.235	Negative charged surface: 264.351	Volume: 327.125
Hydrophobic surface: 433.215	Hydrophilic surface: 180.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02560267
OTAVA-ZINC01290556