MMsINC Database Search


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MMsINC code: MMs00210447

Type: Neutral
Formula: C₁₆H₁₆ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2cccnc2)cc1

InChI:

InChI=1/C16H16ClN3O3S/c17-14-3-5-15(6-4-14)24(22,23)20-10-8-19(9-11-20)16(21)13-2-1-7-18-12-13/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0951 kcal/mol

Physical Properties
Molecular Weight: 365.841 g/mol	logS: -2.75791	SlogP: 1.8817	Reactive groups: 0

Topological Properties
Globularity: 0.107973	Sterimol/B1: 3.27922	Sterimol/B2: 3.82003	Sterimol/B3: 4.821
Sterimol/B4: 6.00855	Sterimol/L: 16.3744

Surface and Volume Properties
Accessible surface: 569.954	Positive charged surface: 317.763	Negative charged surface: 252.191	Volume: 313.375
Hydrophobic surface: 467.276	Hydrophilic surface: 102.678

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.