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MMsINC code: MMs01873556

Type: Ionized
Formula: C₁₄H₁₅N₂O₃S-

SMILES:

SCC(NC(=O)CCc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C14H16N2O3S/c17-13(16-12(8-20)14(18)19)6-5-9-7-15-11-4-2-1-3-10(9)11/h1-4,7,12,15,20H,5-6,8H2,(H,16,17)(H,18,19)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4279 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -3.00905	SlogP: 0.26497	Reactive groups: 1

Topological Properties
Globularity: 0.0802784	Sterimol/B1: 2.56594	Sterimol/B2: 4.2162	Sterimol/B3: 4.33189
Sterimol/B4: 6.99978	Sterimol/L: 15.5476

Surface and Volume Properties
Accessible surface: 526.878	Positive charged surface: 273.913	Negative charged surface: 247.682	Volume: 266.75
Hydrophobic surface: 303.872	Hydrophilic surface: 223.006

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

search links for this molecule:

Parent related molecule:

MMs01873555
IBS-ZINC03985308