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MMsINC code: MMs00453291

Type: Ionized
Formula: C₁₃H₁₇N₂O₃S-

SMILES:

S(CCC(NC(=O)Nc1ccc(cc1)C)C(=O)[O-])C

InChI:

InChI=1/C13H18N2O3S/c1-9-3-5-10(6-4-9)14-13(18)15-11(12(16)17)7-8-19-2/h3-6,11H,7-8H2,1-2H3,(H,16,17)(H2,14,15,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3086 kcal/mol

Physical Properties
Molecular Weight: 281.356 g/mol	logS: -3.35205	SlogP: 0.98812	Reactive groups: 0

Topological Properties
Globularity: 0.0509422	Sterimol/B1: 3.01002	Sterimol/B2: 3.22332	Sterimol/B3: 5.11859
Sterimol/B4: 6.33644	Sterimol/L: 14.5988

Surface and Volume Properties
Accessible surface: 541.335	Positive charged surface: 297.974	Negative charged surface: 243.36	Volume: 265.875
Hydrophobic surface: 365.911	Hydrophilic surface: 175.424

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

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Parent related molecule:

MMs00453290
AURORAFEINCHEMIE-ZINC02417922