MMsINC Database Search


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MMsINC code: MMs01067881

Type: Ionized
Formula: C₁₄H₁₆NO₅S-

SMILES:

S(=O)(=O)(CCC(=O)[O-])c1cc2CCCN(c2cc1)C(=O)C

InChI:

InChI=1/C14H17NO5S/c1-10(16)15-7-2-3-11-9-12(4-5-13(11)15)21(19,20)8-6-14(17)18/h4-5,9H,2-3,6-8H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8668 kcal/mol

Physical Properties
Molecular Weight: 310.35 g/mol	logS: -2.15288	SlogP: -0.10063	Reactive groups: 0

Topological Properties
Globularity: 0.0842549	Sterimol/B1: 2.6823	Sterimol/B2: 4.004	Sterimol/B3: 4.49404
Sterimol/B4: 6.25064	Sterimol/L: 15.5467

Surface and Volume Properties
Accessible surface: 515.726	Positive charged surface: 284.773	Negative charged surface: 230.953	Volume: 269.5
Hydrophobic surface: 325.11	Hydrophilic surface: 190.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01067880
CHEMDIV-ZINC06948300