MMsINC Database Search


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MMsINC code: MMs01781687

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(S(=O)(=O)N2CCCc3c2cccc3)cnc1Cl

InChI:

InChI=1/C14H12Cl2N2O2S/c15-12-8-11(9-17-14(12)16)21(19,20)18-7-3-5-10-4-1-2-6-13(10)18/h1-2,4,6,8-9H,3,5,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4823 kcal/mol

Physical Properties
Molecular Weight: 343.234 g/mol	logS: -4.02964	SlogP: 3.52987	Reactive groups: 0

Topological Properties
Globularity: 0.127329	Sterimol/B1: 2.651	Sterimol/B2: 3.51159	Sterimol/B3: 4.62586
Sterimol/B4: 7.29024	Sterimol/L: 13.3652

Surface and Volume Properties
Accessible surface: 502.905	Positive charged surface: 220.216	Negative charged surface: 282.689	Volume: 277.375
Hydrophobic surface: 426.427	Hydrophilic surface: 76.478

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.