MMsINC Database Search


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MMsINC code: MMs00879567

Type: Ionized
Formula: C₁₈H₁₈NO₄S-

SMILES:

S1CC(NC1c1cccc(OC)c1OCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H19NO4S/c1-22-15-9-5-8-13(17-19-14(11-24-17)18(20)21)16(15)23-10-12-6-3-2-4-7-12/h2-9,14,17,19H,10-11H2,1H3,(H,20,21)/p-1/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2593 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -4.27178	SlogP: 2.0896	Reactive groups: 0

Topological Properties
Globularity: 0.0879962	Sterimol/B1: 2.23572	Sterimol/B2: 3.97769	Sterimol/B3: 4.11413
Sterimol/B4: 10.5778	Sterimol/L: 14.2757

Surface and Volume Properties
Accessible surface: 584.288	Positive charged surface: 344.393	Negative charged surface: 239.895	Volume: 322
Hydrophobic surface: 432.628	Hydrophilic surface: 151.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00879566
CHEMDIV-ZINC02472508