MMsINC Database Search


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MMsINC code: MMs03216647

Type: Ionized
Formula: C₁₈H₁₆NO₄S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c2cc(Nc3c(cccc3C)C)ccc2c1

InChI:

InChI=1/C18H17NO4S/c1-11-4-3-5-12(2)18(11)19-14-7-6-13-8-15(24(21,22)23)10-17(20)16(13)9-14/h3-10,19-20H,1-2H3,(H,21,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3086 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.96366	SlogP: 3.80994	Reactive groups: 0

Topological Properties
Globularity: 0.0921422	Sterimol/B1: 2.17112	Sterimol/B2: 2.27896	Sterimol/B3: 5.56317
Sterimol/B4: 6.27967	Sterimol/L: 16.8176

Surface and Volume Properties
Accessible surface: 554.666	Positive charged surface: 263.189	Negative charged surface: 282.733	Volume: 307.75
Hydrophobic surface: 387.725	Hydrophilic surface: 166.941

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs03216646
PUBCHEM-ZINC05161212