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MMsINC code: MMs01786454

Type: Ionized
Formula: C₁₅H₂₁N₂O₄S-

SMILES:

S(CCC(NC(=O)NCCc1ccc(OC)cc1)C(=O)[O-])C

InChI:

InChI=1/C15H22N2O4S/c1-21-12-5-3-11(4-6-12)7-9-16-15(20)17-13(14(18)19)8-10-22-2/h3-6,13H,7-10H2,1-2H3,(H,18,19)(H2,16,17,20)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9891 kcal/mol

Physical Properties
Molecular Weight: 325.409 g/mol	logS: -2.93402	SlogP: 0.40847	Reactive groups: 1

Topological Properties
Globularity: 0.0639775	Sterimol/B1: 2.43147	Sterimol/B2: 4.88956	Sterimol/B3: 5.5323
Sterimol/B4: 5.63519	Sterimol/L: 17.9058

Surface and Volume Properties
Accessible surface: 603.756	Positive charged surface: 380.67	Negative charged surface: 223.086	Volume: 311.125
Hydrophobic surface: 415.669	Hydrophilic surface: 188.087

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

MMs01786453
IBS-ZINC02106494