MMsINC Database Search


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MMsINC code: MMs01162112

Type: Tautomer
Formula: C₁₃H₂₁NO₃S

SMILES:

S(Oc1ccc(cc1)CNCC(C)C)(=O)(=O)CC

InChI:

InChI=1/C13H21NO3S/c1-4-18(15,16)17-13-7-5-12(6-8-13)10-14-9-11(2)3/h5-8,11,14H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9624 kcal/mol

Physical Properties
Molecular Weight: 271.381 g/mol	logS: -2.45681	SlogP: 2.4271	Reactive groups: 1

Topological Properties
Globularity: 0.0536785	Sterimol/B1: 2.33867	Sterimol/B2: 2.62234	Sterimol/B3: 4.3003
Sterimol/B4: 5.19947	Sterimol/L: 17.0663

Surface and Volume Properties
Accessible surface: 526.347	Positive charged surface: 339.661	Negative charged surface: 186.686	Volume: 263.875
Hydrophobic surface: 372.5	Hydrophilic surface: 153.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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:

MMs01162111
COMGENEX-ZINC04796639