MMsINC Database Search


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MMsINC code: MMs01269108

Type: Ionized
Formula: C₁₃H₁₆NO₄S-

SMILES:

S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H17NO4S/c1-10-4-3-7-14(9-10)19(17,18)12-6-2-5-11(8-12)13(15)16/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.9856 kcal/mol

Physical Properties
Molecular Weight: 282.34 g/mol	logS: -2.48421	SlogP: 0.4707	Reactive groups: 0

Topological Properties
Globularity: 0.333081	Sterimol/B1: 2.94683	Sterimol/B2: 3.06614	Sterimol/B3: 5.88405
Sterimol/B4: 6.09373	Sterimol/L: 12.1255

Surface and Volume Properties
Accessible surface: 460.366	Positive charged surface: 255.897	Negative charged surface: 204.469	Volume: 254
Hydrophobic surface: 290.774	Hydrophilic surface: 169.592

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:

MMs01269107
ENAMINE-ZINC02641090