MMsINC Database Search


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MMsINC code: MMs00087257

Type: Neutral
Formula: C₁₁H₉Cl₂NO₂S

SMILES:

Clc1cccc(Cl)c1C(=O)NC1CCSC1=O

InChI:

InChI=1/C11H9Cl2NO2S/c12-6-2-1-3-7(13)9(6)10(15)14-8-4-5-17-11(8)16/h1-3,8H,4-5H2,(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9792 kcal/mol

Physical Properties
Molecular Weight: 290.17 g/mol	logS: -4.72939	SlogP: 2.7553	Reactive groups: 0

Topological Properties
Globularity: 0.0634825	Sterimol/B1: 2.60564	Sterimol/B2: 4.20398	Sterimol/B3: 4.55983
Sterimol/B4: 4.86846	Sterimol/L: 13.2826

Surface and Volume Properties
Accessible surface: 449.892	Positive charged surface: 190.7	Negative charged surface: 259.192	Volume: 232.375
Hydrophobic surface: 337.993	Hydrophilic surface: 111.899

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.