MMsINC Database Search


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MMsINC code: MMs03856156

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃S

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCN(S(=O)(=O)C(C)C)CC1

InChI:

InChI=1/C16H20ClN3O3S/c1-11(2)24(21,22)20-9-7-13(8-10-20)16-18-15(19-23-16)12-3-5-14(17)6-4-12/h3-6,11,13H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8335 kcal/mol

Physical Properties
Molecular Weight: 369.873 g/mol	logS: -4.91845	SlogP: 3.3076	Reactive groups: 0

Topological Properties
Globularity: 0.0409462	Sterimol/B1: 3.36213	Sterimol/B2: 3.51473	Sterimol/B3: 3.68921
Sterimol/B4: 4.33908	Sterimol/L: 20.533

Surface and Volume Properties
Accessible surface: 599.828	Positive charged surface: 324.731	Negative charged surface: 275.097	Volume: 325.5
Hydrophobic surface: 466.668	Hydrophilic surface: 133.16

Pharmacophoric Properties
Hydrogen bond donors: 0	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.