MMsINC Database Search


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MMsINC code: MMs02764891

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)CC)cc1

InChI:

InChI=1/C16H18ClN3O3S/c1-2-20(24(22,23)15-5-3-14(17)4-6-15)12-16(21)19-11-13-7-9-18-10-8-13/h3-10H,2,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0424 kcal/mol

Physical Properties
Molecular Weight: 367.857 g/mol	logS: -3.04227	SlogP: 2.3284	Reactive groups: 0

Topological Properties
Globularity: 0.0687024	Sterimol/B1: 2.51294	Sterimol/B2: 2.53907	Sterimol/B3: 5.31611
Sterimol/B4: 7.46046	Sterimol/L: 17.5141

Surface and Volume Properties
Accessible surface: 599.749	Positive charged surface: 340.974	Negative charged surface: 258.775	Volume: 324.875
Hydrophobic surface: 465.683	Hydrophilic surface: 134.066

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.