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MMsINC code: MMs01037519

Type: Ionized
Formula: C₁₉H₁₉N₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)Cc2c3cc(ccc3oc2)C(C)C)cc1

InChI:

InChI=1/C19H20N2O4S/c1-12(2)13-3-8-18-17(9-13)14(11-25-18)10-19(22)21-15-4-6-16(7-5-15)26(20,23)24/h3-9,11-12H,10H2,1-2H3,(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)=54.9158 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -6.61703	SlogP: 3.70897	Reactive groups: 0

Topological Properties
Globularity: 0.102951	Sterimol/B1: 2.61405	Sterimol/B2: 2.62346	Sterimol/B3: 5.19046
Sterimol/B4: 9.24432	Sterimol/L: 16.3559

Surface and Volume Properties
Accessible surface: 620.19	Positive charged surface: 320.383	Negative charged surface: 295.334	Volume: 339
Hydrophobic surface: 427.243	Hydrophilic surface: 192.947

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:

MMs01037518
CHEMDIV-ZINC06809866