MMsINC Database Search


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MMsINC code: MMs03286867

Type: Ionized
Formula: C₁₃H₁₄NO₃S-

SMILES:

SCC(C(=O)N1c2c(CC1C(=O)[O-])cccc2)C

InChI:

InChI=1/C13H15NO3S/c1-8(7-18)12(15)14-10-5-3-2-4-9(10)6-11(14)13(16)17/h2-5,8,11,18H,6-7H2,1H3,(H,16,17)/p-1/t8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.128 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.99329	SlogP: 0.26007	Reactive groups: 1

Topological Properties
Globularity: 0.120809	Sterimol/B1: 2.23141	Sterimol/B2: 3.99683	Sterimol/B3: 4.85463
Sterimol/B4: 7.09716	Sterimol/L: 12.7005

Surface and Volume Properties
Accessible surface: 464.743	Positive charged surface: 242.477	Negative charged surface: 222.266	Volume: 244
Hydrophobic surface: 301.201	Hydrophilic surface: 163.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03286866
PUBCHEM-ZINC05497396