MMsINC Database Search


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MMsINC code: MMs01557458

Type: Neutral
Formula: C₁₄H₉Cl₂NO₃S

SMILES:

Clc1cc(ccc1Cl)CN1S(=O)(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C14H9Cl2NO3S/c15-11-6-5-9(7-12(11)16)8-17-14(18)10-3-1-2-4-13(10)21(17,19)20/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7784 kcal/mol

Physical Properties
Molecular Weight: 342.202 g/mol	logS: -5.06295	SlogP: 3.6045	Reactive groups: 0

Topological Properties
Globularity: 0.131777	Sterimol/B1: 3.85058	Sterimol/B2: 3.85529	Sterimol/B3: 4.60694
Sterimol/B4: 5.54637	Sterimol/L: 14.4378

Surface and Volume Properties
Accessible surface: 507.508	Positive charged surface: 190.355	Negative charged surface: 317.153	Volume: 267.25
Hydrophobic surface: 407.083	Hydrophilic surface: 100.425

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.