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MMsINC code: MMs00961169

Type: Ionized
Formula: C₁₉H₂₁N₂O₃S-

SMILES:

S(CC(=O)[O-])c1c2CCCCc2nc2c1ccc(c2)C(=O)NC(C)C

InChI:

InChI=1/C19H22N2O3S/c1-11(2)20-19(24)12-7-8-14-16(9-12)21-15-6-4-3-5-13(15)18(14)25-10-17(22)23/h7-9,11H,3-6,10H2,1-2H3,(H,20,24)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1482 kcal/mol

Physical Properties
Molecular Weight: 357.454 g/mol	logS: -5.14047	SlogP: 2.09374	Reactive groups: 0

Topological Properties
Globularity: 0.0367249	Sterimol/B1: 2.30433	Sterimol/B2: 3.75568	Sterimol/B3: 4.32142
Sterimol/B4: 8.61787	Sterimol/L: 17.1993

Surface and Volume Properties
Accessible surface: 614.856	Positive charged surface: 374.929	Negative charged surface: 236.297	Volume: 338.25
Hydrophobic surface: 407.752	Hydrophilic surface: 207.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00961168
CHEMDIV-ZINC04885237