MMsINC Database Search


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MMsINC code: MMs03211057

Type: Ionized
Formula: C₁₃H₁₄NO₃S-

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)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.885 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.73556	SlogP: 0.27607	Reactive groups: 1

Topological Properties
Globularity: 0.0886628	Sterimol/B1: 2.42649	Sterimol/B2: 3.51221	Sterimol/B3: 4.12758
Sterimol/B4: 6.62305	Sterimol/L: 14.1733

Surface and Volume Properties
Accessible surface: 469.674	Positive charged surface: 251.591	Negative charged surface: 218.083	Volume: 243.875
Hydrophobic surface: 311.506	Hydrophilic surface: 158.168

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03211056
PUBCHEM-ZINC05139037