MMsINC Database Search


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MMsINC code: MMs02795295

Type: Ionized
Formula: C₁₈H₁₈NO₄S-

SMILES:

S(Cc1ccc(cc1)C(=O)[O-])CC(=O)Nc1ccccc1OCC

InChI:

InChI=1/C18H19NO4S/c1-2-23-16-6-4-3-5-15(16)19-17(20)12-24-11-13-7-9-14(10-8-13)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)=68.3643 kcal/mol

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

Topological Properties
Globularity: 0.0634869	Sterimol/B1: 2.42069	Sterimol/B2: 4.25903	Sterimol/B3: 4.5154
Sterimol/B4: 8.60866	Sterimol/L: 17.9156

Surface and Volume Properties
Accessible surface: 614.496	Positive charged surface: 340.374	Negative charged surface: 274.121	Volume: 325.5
Hydrophobic surface: 422.859	Hydrophilic surface: 191.637

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

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Parent related molecule:

MMs02795294
PUBCHEM-ZINC01290523