MMsINC Database Search


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MMsINC code: MMs02716929

Type: Ionized
Formula: C₁₉H₁₉N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1oc2c(cc(cc2)CC)c1C

InChI:

InChI=1/C19H20N2O4S/c1-3-13-6-9-17-16(10-13)12(2)18(25-17)19(22)21-11-14-4-7-15(8-5-14)26(20,23)24/h4-10H,3,11H2,1-2H3,(H3,20,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9015 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -6.29777	SlogP: 3.47159	Reactive groups: 0

Topological Properties
Globularity: 0.0398136	Sterimol/B1: 2.78107	Sterimol/B2: 3.19842	Sterimol/B3: 4.57827
Sterimol/B4: 6.97677	Sterimol/L: 19.8398

Surface and Volume Properties
Accessible surface: 650.168	Positive charged surface: 352.195	Negative charged surface: 292.016	Volume: 341
Hydrophobic surface: 471.138	Hydrophilic surface: 179.03

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:

MMs02716928
PUBCHEM-ZINC00634076