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MMsINC code: MMs02594185

Type: Neutral
Formula: C₁₄H₁₅NO₃S₃

SMILES:

S1\C(=C/c2sccc2)\C(=O)N(C(C(CC)C)C(O)=O)C1=S

InChI:

InChI=1/C14H15NO3S3/c1-3-8(2)11(13(17)18)15-12(16)10(21-14(15)19)7-9-5-4-6-20-9/h4-8,11H,3H2,1-2H3,(H,17,18)/b10-7+/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8463 kcal/mol

Physical Properties
Molecular Weight: 341.476 g/mol	logS: -5.28643	SlogP: 3.4486	Reactive groups: 0

Topological Properties
Globularity: 0.129038	Sterimol/B1: 3.25473	Sterimol/B2: 3.3866	Sterimol/B3: 4.92624
Sterimol/B4: 6.60214	Sterimol/L: 14.5014

Surface and Volume Properties
Accessible surface: 520.903	Positive charged surface: 242.72	Negative charged surface: 278.183	Volume: 292.125
Hydrophobic surface: 301.93	Hydrophilic surface: 218.973

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02594186
OTAVA-ZINC05374042