MMsINC Database Search


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MMsINC code: MMs03340239

Type: Ionized
Formula: C₁₇H₁₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CNC(=O)C(CC)c1ccccc1

InChI:

InChI=1/C17H20N2O3S/c1-2-16(14-6-4-3-5-7-14)17(20)19-12-13-8-10-15(11-9-13)23(18,21)22/h3-11,16H,2,12H2,1H3,(H3,18,19,20,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9816 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -4.32837	SlogP: 2.7346	Reactive groups: 0

Topological Properties
Globularity: 0.109131	Sterimol/B1: 2.66425	Sterimol/B2: 2.90537	Sterimol/B3: 5.27147
Sterimol/B4: 7.52664	Sterimol/L: 16.266

Surface and Volume Properties
Accessible surface: 595.861	Positive charged surface: 316.518	Negative charged surface: 279.344	Volume: 311.375
Hydrophobic surface: 430.978	Hydrophilic surface: 164.883

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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:

MMs03340238
PUBCHEM-ZINC05666272