MMsINC Database Search


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MMsINC code: MMs01055172

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃S

SMILES:

Clc1ccccc1CNC(=O)c1[nH]cc(S(=O)(=O)N2CCCCC2)c1

InChI:

InChI=1/C17H20ClN3O3S/c18-15-7-3-2-6-13(15)11-20-17(22)16-10-14(12-19-16)25(23,24)21-8-4-1-5-9-21/h2-3,6-7,10,12,19H,1,4-5,8-9,11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0992 kcal/mol

Physical Properties
Molecular Weight: 381.884 g/mol	logS: -3.29705	SlogP: 3.0391	Reactive groups: 0

Topological Properties
Globularity: 0.0614623	Sterimol/B1: 3.84295	Sterimol/B2: 3.85559	Sterimol/B3: 4.37867
Sterimol/B4: 5.22514	Sterimol/L: 18.636

Surface and Volume Properties
Accessible surface: 622.44	Positive charged surface: 347.725	Negative charged surface: 274.715	Volume: 335.375
Hydrophobic surface: 474.098	Hydrophilic surface: 148.342

Pharmacophoric Properties
Hydrogen bond donors: 2	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.