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MMsINC code: MMs01426431

Type: Ionized
Formula: C₁₇H₁₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4044 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -4.55922	SlogP: 2.24751	Reactive groups: 0

Topological Properties
Globularity: 0.0262131	Sterimol/B1: 2.0177	Sterimol/B2: 2.90635	Sterimol/B3: 3.55819
Sterimol/B4: 7.70815	Sterimol/L: 18.4227

Surface and Volume Properties
Accessible surface: 600.219	Positive charged surface: 321.463	Negative charged surface: 278.756	Volume: 312.25
Hydrophobic surface: 457.708	Hydrophilic surface: 142.511

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

search links for this molecule:

Parent related molecule:

MMs01426430
ENAMINE-ZINC03412030