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MMsINC code: MMs03211056

Type: Neutral
Formula: C₁₃H₁₅NO₃S

SMILES:

SCCC(=O)N1Cc2c(CC1C(O)=O)cccc2

InChI:

InChI=1/C13H15NO3S/c15-12(5-6-18)14-8-10-4-2-1-3-9(10)7-11(14)13(16)17/h1-4,11,18H,5-8H2,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2581 kcal/mol

Physical Properties
Molecular Weight: 265.333 g/mol	logS: -2.47511	SlogP: 1.61077	Reactive groups: 1

Topological Properties
Globularity: 0.0865449	Sterimol/B1: 2.25859	Sterimol/B2: 3.90321	Sterimol/B3: 4.13509
Sterimol/B4: 5.84607	Sterimol/L: 14.0126

Surface and Volume Properties
Accessible surface: 472.399	Positive charged surface: 284.939	Negative charged surface: 187.46	Volume: 241.5
Hydrophobic surface: 318.192	Hydrophilic surface: 154.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs03211057
PUBCHEM-ZINC05139037