MMsINC Database Search


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MMsINC code: MMs00728176

Type: Neutral
Formula: C₁₃H₁₆ClNO₃S

SMILES:

Clc1ccc(cc1)C(=O)NC(CCSC)C(OC)=O

InChI:

InChI=1/C13H16ClNO3S/c1-18-13(17)11(7-8-19-2)15-12(16)9-3-5-10(14)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8427 kcal/mol

Physical Properties
Molecular Weight: 301.794 g/mol	logS: -3.86712	SlogP: 2.3645	Reactive groups: 0

Topological Properties
Globularity: 0.101374	Sterimol/B1: 2.14032	Sterimol/B2: 3.33771	Sterimol/B3: 3.8635
Sterimol/B4: 10.6794	Sterimol/L: 14.184

Surface and Volume Properties
Accessible surface: 548.51	Positive charged surface: 301.097	Negative charged surface: 247.413	Volume: 272.25
Hydrophobic surface: 447.008	Hydrophilic surface: 101.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.