MMsINC Database Search


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MMsINC code: MMs01952249

Type: Neutral
Formula: C₁₇H₁₅Cl₂N₃O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N(Cc1onc(n1)-c1ccccc1)CC

InChI:

InChI=1/C17H15Cl2N3O3S/c1-2-22(26(23,24)15-10-13(18)8-9-14(15)19)11-16-20-17(21-25-16)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9542 kcal/mol

Physical Properties
Molecular Weight: 412.297 g/mol	logS: -6.66098	SlogP: 4.5206	Reactive groups: 0

Topological Properties
Globularity: 0.0433699	Sterimol/B1: 2.43094	Sterimol/B2: 3.12169	Sterimol/B3: 4.52509
Sterimol/B4: 9.06525	Sterimol/L: 17.296

Surface and Volume Properties
Accessible surface: 611.46	Positive charged surface: 274.023	Negative charged surface: 337.437	Volume: 340.5
Hydrophobic surface: 495.821	Hydrophilic surface: 115.639

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.