MMsINC Database Search


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MMsINC code: MMs00278464

Type: Ionized
Formula: C₁₃H₁₆NO₄S-

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C13H17NO4S/c1-10-4-6-12(7-5-10)19(17,18)14-8-2-3-11(9-14)13(15)16/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8559 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -2.33751	SlogP: 0.14562	Reactive groups: 0

Topological Properties
Globularity: 0.273457	Sterimol/B1: 3.49368	Sterimol/B2: 4.37533	Sterimol/B3: 5.49053
Sterimol/B4: 5.85395	Sterimol/L: 11.7413

Surface and Volume Properties
Accessible surface: 466.567	Positive charged surface: 262.242	Negative charged surface: 204.326	Volume: 251.875
Hydrophobic surface: 320.135	Hydrophilic surface: 146.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00278463
ASINEX-ZINC02816089