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MMsINC code: MMs03163565

Type: Ionized
Formula: C₂₁H₁₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H20N2O3S/c22-27(25,26)20-12-6-16(7-13-20)14-15-23-21(24)19-10-8-18(9-11-19)17-4-2-1-3-5-17/h1-13H,14-15H2,(H3,22,23,24,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8905 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -6.03776	SlogP: 3.29767	Reactive groups: 0

Topological Properties
Globularity: 0.0257792	Sterimol/B1: 3.40912	Sterimol/B2: 3.60436	Sterimol/B3: 3.64378
Sterimol/B4: 5.0621	Sterimol/L: 22.8344

Surface and Volume Properties
Accessible surface: 673.877	Positive charged surface: 335.951	Negative charged surface: 332.243	Volume: 358.25
Hydrophobic surface: 522.774	Hydrophilic surface: 151.103

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:

MMs03163564
PUBCHEM-ZINC04725616