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MMsINC code: MMs02061482

Type: Ionized
Formula: C₁₇H₁₈N₃O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H19N3O4S/c1-12-2-6-14(7-3-12)20-17(22)16(21)19-11-10-13-4-8-15(9-5-13)25(18,23)24/h2-9H,10-11H2,1H3,(H4,18,19,20,21,22,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0017 kcal/mol

Physical Properties
Molecular Weight: 360.414 g/mol	logS: -4.31383	SlogP: 1.26399	Reactive groups: 0

Topological Properties
Globularity: 0.0142866	Sterimol/B1: 2.97038	Sterimol/B2: 3.47181	Sterimol/B3: 3.74636
Sterimol/B4: 3.89123	Sterimol/L: 21.6937

Surface and Volume Properties
Accessible surface: 631.783	Positive charged surface: 331.709	Negative charged surface: 300.074	Volume: 325.75
Hydrophobic surface: 430.886	Hydrophilic surface: 200.897

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02061481
IFLAB-ZINC04583584