MMsINC Database Search


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MMsINC code: MMs01053734

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₃S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C16H16ClN3O3S/c1-10-7-12-8-14(4-5-15(12)20(10)11(2)21)24(22,23)19-16-6-3-13(17)9-18-16/h3-6,8-10H,7H2,1-2H3,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4956 kcal/mol

Physical Properties
Molecular Weight: 365.841 g/mol	logS: -3.44867	SlogP: 2.83327	Reactive groups: 0

Topological Properties
Globularity: 0.0860179	Sterimol/B1: 3.51023	Sterimol/B2: 4.38015	Sterimol/B3: 4.44837
Sterimol/B4: 6.64645	Sterimol/L: 14.2514

Surface and Volume Properties
Accessible surface: 563.626	Positive charged surface: 289.952	Negative charged surface: 273.674	Volume: 311.75
Hydrophobic surface: 417.982	Hydrophilic surface: 145.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.