MMsINC Database Search


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MMsINC code: MMs02173011

Type: Ionized
Formula: C₁₉H₁₆NO₄S-

SMILES:

S(C1CC(=O)N(C1=O)c1cc(cc(c1)C)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H17NO4S/c1-11-7-12(2)9-13(8-11)20-17(21)10-16(18(20)22)25-15-6-4-3-5-14(15)19(23)24/h3-9,16H,10H2,1-2H3,(H,23,24)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0079 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.89248	SlogP: 2.09114	Reactive groups: 0

Topological Properties
Globularity: 0.0185707	Sterimol/B1: 2.86101	Sterimol/B2: 3.23741	Sterimol/B3: 3.307
Sterimol/B4: 6.66497	Sterimol/L: 16.6917

Surface and Volume Properties
Accessible surface: 586.328	Positive charged surface: 298.011	Negative charged surface: 288.317	Volume: 325.5
Hydrophobic surface: 431.329	Hydrophilic surface: 154.999

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

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:

MMs02173010
MAYBRIDGE-ZINC04381429