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MMsINC code: MMs01714466

Type: Ionized
Formula: C₂₁H₁₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C21H20N2O3S/c22-27(25,26)19-12-10-17(11-13-19)15-23-21(24)20-9-5-4-8-18(20)14-16-6-2-1-3-7-16/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)=66.0262 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -5.66629	SlogP: 3.44537	Reactive groups: 0

Topological Properties
Globularity: 0.0848483	Sterimol/B1: 2.1939	Sterimol/B2: 3.28729	Sterimol/B3: 5.187
Sterimol/B4: 8.0196	Sterimol/L: 19.0651

Surface and Volume Properties
Accessible surface: 653.165	Positive charged surface: 327.408	Negative charged surface: 325.758	Volume: 358
Hydrophobic surface: 506.648	Hydrophilic surface: 146.517

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:

MMs01714465
ENAMINE-ZINC06939286