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MMsINC code: MMs01744618

Type: Neutral
Formula: C₁₂H₁₄N₂O₃S

SMILES:

S=C(Nc1ccc(cc1)C(O)=O)NC(=O)CCC

InChI:

InChI=1/C12H14N2O3S/c1-2-3-10(15)14-12(18)13-9-6-4-8(5-7-9)11(16)17/h4-7H,2-3H2,1H3,(H,16,17)(H2,13,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8545 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -3.74421	SlogP: 1.9979	Reactive groups: 0

Topological Properties
Globularity: 0.0178738	Sterimol/B1: 2.8073	Sterimol/B2: 3.03647	Sterimol/B3: 3.26036
Sterimol/B4: 4.47052	Sterimol/L: 17.2089

Surface and Volume Properties
Accessible surface: 495.326	Positive charged surface: 301.892	Negative charged surface: 193.433	Volume: 239.5
Hydrophobic surface: 260.132	Hydrophilic surface: 235.194

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01744619
IBS-ZINC00520397