MMsINC Database Search


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MMsINC code: MMs02159217

Type: Neutral
Formula: C₁₅H₁₃Cl₂NO₄S

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(SCC(OCC)=O)=O

InChI:

InChI=1/C15H13Cl2NO4S/c1-3-21-11(19)7-23-15(20)12-8(2)22-18-14(12)13-9(16)5-4-6-10(13)17/h4-6H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9772 kcal/mol

Physical Properties
Molecular Weight: 374.244 g/mol	logS: -6.29651	SlogP: 4.39332	Reactive groups: 1

Topological Properties
Globularity: 0.0861419	Sterimol/B1: 4.39664	Sterimol/B2: 4.90438	Sterimol/B3: 5.55471
Sterimol/B4: 6.99819	Sterimol/L: 15.1485

Surface and Volume Properties
Accessible surface: 584.494	Positive charged surface: 278.816	Negative charged surface: 305.678	Volume: 308.75
Hydrophobic surface: 464.453	Hydrophilic surface: 120.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.