MMsINC Database Search


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MMsINC code: MMs02982002

Type: Ionized
Formula: C₁₃H₁₈NO₅S-

SMILES:

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

InChI:

InChI=1/C13H19NO5S/c1-9(2)12(8-13(15)16)14-20(17,18)11-6-4-10(19-3)5-7-11/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2006 kcal/mol

Physical Properties
Molecular Weight: 300.355 g/mol	logS: -2.1422	SlogP: 0.1381	Reactive groups: 0

Topological Properties
Globularity: 0.196167	Sterimol/B1: 2.26532	Sterimol/B2: 3.19727	Sterimol/B3: 5.95695
Sterimol/B4: 6.61898	Sterimol/L: 14.3968

Surface and Volume Properties
Accessible surface: 499.736	Positive charged surface: 294.324	Negative charged surface: 205.412	Volume: 271.125
Hydrophobic surface: 304.868	Hydrophilic surface: 194.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02982001
PUBCHEM-ZINC03025640