MMsINC Database Search


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MMsINC code: MMs00847599

Type: Ionized
Formula: C₁₃H₁₈NO₄S-

SMILES:

S(=O)(=O)(NC(C(CC)C)C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C13H19NO4S/c1-4-10(3)12(13(15)16)14-19(17,18)11-7-5-9(2)6-8-11/h5-8,10,12,14H,4H2,1-3H3,(H,15,16)/p-1/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5946 kcal/mol

Physical Properties
Molecular Weight: 284.356 g/mol	logS: -3.19904	SlogP: 0.43792	Reactive groups: 0

Topological Properties
Globularity: 0.180135	Sterimol/B1: 1.969	Sterimol/B2: 3.58804	Sterimol/B3: 4.04064
Sterimol/B4: 8.1862	Sterimol/L: 12.8127

Surface and Volume Properties
Accessible surface: 482.71	Positive charged surface: 259.901	Negative charged surface: 222.809	Volume: 263
Hydrophobic surface: 302.213	Hydrophilic surface: 180.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00847598
CHEMDIV-ZINC00261893