MMsINC Database Search


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MMsINC code: MMs00282967

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₃S

SMILES:

Clc1ccc(cc1)C(=O)NCCCNC1=NS(=O)(=O)c2c1cccc2

InChI:

InChI=1/C17H16ClN3O3S/c18-13-8-6-12(7-9-13)17(22)20-11-3-10-19-16-14-4-1-2-5-15(14)25(23,24)21-16/h1-2,4-9H,3,10-11H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0699 kcal/mol

Physical Properties
Molecular Weight: 377.852 g/mol	logS: -4.90376	SlogP: 2.1986	Reactive groups: 0

Topological Properties
Globularity: 0.0074092	Sterimol/B1: 2.56503	Sterimol/B2: 3.06255	Sterimol/B3: 3.06861
Sterimol/B4: 6.80897	Sterimol/L: 20.5262

Surface and Volume Properties
Accessible surface: 625.707	Positive charged surface: 295.917	Negative charged surface: 329.79	Volume: 325.875
Hydrophobic surface: 467.946	Hydrophilic surface: 157.761

Pharmacophoric Properties
Hydrogen bond donors: 2	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.