MMsINC Database Search


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MMsINC code: MMs02381060

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)=54.1628 kcal/mol

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

Topological Properties
Globularity: 0.127969	Sterimol/B1: 2.1911	Sterimol/B2: 3.65781	Sterimol/B3: 5.37712
Sterimol/B4: 5.97162	Sterimol/L: 13.9029

Surface and Volume Properties
Accessible surface: 457.777	Positive charged surface: 232.466	Negative charged surface: 225.311	Volume: 241.625
Hydrophobic surface: 300.872	Hydrophilic surface: 156.905

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

search links for this molecule:

Parent related molecule:

MMs02381059
NCID-ZINC03814179