MMsINC Database Search


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MMsINC code: MMs02156621

Type: Neutral
Formula: C₁₄H₁₁Cl₂NO₄S

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(cc1)C(OC)=O

InChI:

InChI=1/C14H11Cl2NO4S/c1-21-14(18)12-7-4-10(16)8-13(12)17-22(19,20)11-5-2-9(15)3-6-11/h2-8,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8135 kcal/mol

Physical Properties
Molecular Weight: 360.217 g/mol	logS: -4.89703	SlogP: 3.5808	Reactive groups: 0

Topological Properties
Globularity: 0.283692	Sterimol/B1: 2.54804	Sterimol/B2: 4.51229	Sterimol/B3: 5.46297
Sterimol/B4: 8.90491	Sterimol/L: 12.7889

Surface and Volume Properties
Accessible surface: 531.326	Positive charged surface: 230.299	Negative charged surface: 301.028	Volume: 286
Hydrophobic surface: 433.952	Hydrophilic surface: 97.374

Pharmacophoric Properties
Hydrogen bond donors: 1	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.