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MMsINC code: MMs03643426

Type: Ionized
Formula: C₁₂H₁₃ClNO₂S-

SMILES:

Clc1ccc(cc1)C1SC(C)(C)C(N1)C(=O)[O-]

InChI:

InChI=1/C12H14ClNO2S/c1-12(2)9(11(15)16)14-10(17-12)7-3-5-8(13)6-4-7/h3-6,9-10,14H,1-2H3,(H,15,16)/p-1/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0207 kcal/mol

Physical Properties
Molecular Weight: 270.76 g/mol	logS: -3.79183	SlogP: 1.6676	Reactive groups: 0

Topological Properties
Globularity: 0.161624	Sterimol/B1: 2.26009	Sterimol/B2: 3.2605	Sterimol/B3: 5.40543
Sterimol/B4: 5.49758	Sterimol/L: 13.7695

Surface and Volume Properties
Accessible surface: 452.998	Positive charged surface: 205.879	Negative charged surface: 247.119	Volume: 240.25
Hydrophobic surface: 302.197	Hydrophilic surface: 150.801

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:

MMs03643425
PUBCHEM-ZINC06257766