MMsINC Database Search


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MMsINC code: MMs00173111

Type: Neutral
Formula: C₁₃H₁₇ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NC)cc1

InChI:

InChI=1/C13H17ClN2O3S/c1-15-13(17)10-6-8-16(9-7-10)20(18,19)12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.7092 kcal/mol

Physical Properties
Molecular Weight: 316.809 g/mol	logS: -2.51416	SlogP: 1.4867	Reactive groups: 0

Topological Properties
Globularity: 0.0622563	Sterimol/B1: 3.47608	Sterimol/B2: 3.47848	Sterimol/B3: 4.34867
Sterimol/B4: 4.52739	Sterimol/L: 16.9876

Surface and Volume Properties
Accessible surface: 520.457	Positive charged surface: 309.338	Negative charged surface: 211.118	Volume: 274.25
Hydrophobic surface: 422.936	Hydrophilic surface: 97.521

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.