MMsINC Database Search


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MMsINC code: MMs00081322

Type: Ionized
Formula: C₁₂H₁₄NO₂S-

SMILES:

S1CC(NC1c1ccc(cc1)CC)C(=O)[O-]

InChI:

InChI=1/C12H15NO2S/c1-2-8-3-5-9(6-4-8)11-13-10(7-16-11)12(14)15/h3-6,10-11,13H,2,7H2,1H3,(H,14,15)/p-1/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2241 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -3.39226	SlogP: 0.79797	Reactive groups: 0

Topological Properties
Globularity: 0.0743396	Sterimol/B1: 2.36257	Sterimol/B2: 3.19593	Sterimol/B3: 4.59152
Sterimol/B4: 4.91277	Sterimol/L: 14.5909

Surface and Volume Properties
Accessible surface: 446.328	Positive charged surface: 244.595	Negative charged surface: 201.733	Volume: 224.625
Hydrophobic surface: 288.121	Hydrophilic surface: 158.207

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

search links for this molecule:

Parent related molecule:

MMs00081321
ASINEX-ZINC00138426