MMsINC Database Search


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MMsINC code: MMs01589462

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₃S

SMILES:

Clc1ncc(S(=O)(=O)N(CCC)CC(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C17H20ClN3O3S/c1-3-10-21(25(23,24)14-8-9-16(18)19-11-14)12-17(22)20-15-7-5-4-6-13(15)2/h4-9,11H,3,10,12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4555 kcal/mol

Physical Properties
Molecular Weight: 381.884 g/mol	logS: -3.77173	SlogP: 3.08282	Reactive groups: 0

Topological Properties
Globularity: 0.0742902	Sterimol/B1: 2.02395	Sterimol/B2: 2.39977	Sterimol/B3: 5.58006
Sterimol/B4: 8.8132	Sterimol/L: 17.7355

Surface and Volume Properties
Accessible surface: 621.345	Positive charged surface: 322.48	Negative charged surface: 298.865	Volume: 340.875
Hydrophobic surface: 497.292	Hydrophilic surface: 124.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.