MMsINC Database Search


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MMsINC code: MMs00141826

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₃S

SMILES:

Clc1cccc(N(S(=O)(=O)C)CC(=O)Nc2cccnc2)c1C

InChI:

InChI=1/C15H16ClN3O3S/c1-11-13(16)6-3-7-14(11)19(23(2,21)22)10-15(20)18-12-5-4-8-17-9-12/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8624 kcal/mol

Physical Properties
Molecular Weight: 353.83 g/mol	logS: -2.93149	SlogP: 2.44812	Reactive groups: 0

Topological Properties
Globularity: 0.12766	Sterimol/B1: 2.9632	Sterimol/B2: 4.79075	Sterimol/B3: 5.34969
Sterimol/B4: 5.891	Sterimol/L: 15.6624

Surface and Volume Properties
Accessible surface: 546.063	Positive charged surface: 297.365	Negative charged surface: 248.698	Volume: 304.625
Hydrophobic surface: 444.336	Hydrophilic surface: 101.727

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.