MMsINC Database Search


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MMsINC code: MMs01240225

Type: Neutral
Formula: C₁₆H₁₄ClNO₃S

SMILES:

Clc1ccc(SC(NC(OC)=O)C(=O)c2ccccc2)cc1

InChI:

InChI=1/C16H14ClNO3S/c1-21-16(20)18-15(14(19)11-5-3-2-4-6-11)22-13-9-7-12(17)8-10-13/h2-10,15H,1H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.634 kcal/mol

Physical Properties
Molecular Weight: 335.811 g/mol	logS: -5.36994	SlogP: 3.9971	Reactive groups: 0

Topological Properties
Globularity: 0.112962	Sterimol/B1: 2.12243	Sterimol/B2: 3.77915	Sterimol/B3: 4.11163
Sterimol/B4: 10.0194	Sterimol/L: 14.7397

Surface and Volume Properties
Accessible surface: 565.504	Positive charged surface: 279.221	Negative charged surface: 286.282	Volume: 297.875
Hydrophobic surface: 462.506	Hydrophilic surface: 102.998

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.