MMsINC Database Search


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MMsINC code: MMs01009453

Type: Ionized
Formula: C₁₃H₁₆NO₄S-

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C13H17NO4S/c15-13(16)12-7-4-8-14(9-12)19(17,18)10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(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)=17.8684 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -1.80763	SlogP: 0.2447	Reactive groups: 0

Topological Properties
Globularity: 0.0497657	Sterimol/B1: 2.94255	Sterimol/B2: 3.68994	Sterimol/B3: 4.26126
Sterimol/B4: 4.45746	Sterimol/L: 15.2021

Surface and Volume Properties
Accessible surface: 481.317	Positive charged surface: 273.061	Negative charged surface: 208.256	Volume: 252.5
Hydrophobic surface: 341.295	Hydrophilic surface: 140.022

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

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Parent related molecule:

MMs01009452
CHEMDIV-ZINC06746626