MMsINC Database Search


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MMsINC code: MMs00359661

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₃S

SMILES:

Clc1ccccc1C(=O)NCCCNC1=NS(=O)(=O)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6582 kcal/mol

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

Topological Properties
Globularity: 0.0074736	Sterimol/B1: 2.56475	Sterimol/B2: 3.06151	Sterimol/B3: 3.06964
Sterimol/B4: 6.93512	Sterimol/L: 19.5206

Surface and Volume Properties
Accessible surface: 619.525	Positive charged surface: 303.362	Negative charged surface: 316.163	Volume: 326.5
Hydrophobic surface: 470.593	Hydrophilic surface: 148.932

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.