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MMsINC code: MMs02630816

Type: Neutral
Formula: C₁₃H₁₂N₂O₃S₂

SMILES:

S1CC(N=C1c1sc2cc(OCC)ccc2n1)C(O)=O

InChI:

InChI=1/C13H12N2O3S2/c1-2-18-7-3-4-8-10(5-7)20-12(14-8)11-15-9(6-19-11)13(16)17/h3-5,9H,2,6H2,1H3,(H,16,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2988 kcal/mol

Physical Properties
Molecular Weight: 308.382 g/mol	logS: -3.8716	SlogP: 2.6416	Reactive groups: 0

Topological Properties
Globularity: 0.0172859	Sterimol/B1: 2.92959	Sterimol/B2: 3.20022	Sterimol/B3: 3.85964
Sterimol/B4: 4.16928	Sterimol/L: 17.989

Surface and Volume Properties
Accessible surface: 530.535	Positive charged surface: 301.28	Negative charged surface: 229.255	Volume: 259.625
Hydrophobic surface: 317.574	Hydrophilic surface: 212.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02630817
PUBCHEM-ZINC00057391