MMsINC Database Search


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MMsINC code: MMs01749723

Type: Neutral
Formula: C₁₅H₁₄ClN₃O₂S

SMILES:

ClC=1C=Cc2nc(cn2C=1)-c1cc(S(=O)(=O)N(C)C)ccc1

InChI:

InChI=1/C15H14ClN3O2S/c1-18(2)22(20,21)13-5-3-4-11(8-13)14-10-19-9-12(16)6-7-15(19)17-14/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5031 kcal/mol

Physical Properties
Molecular Weight: 335.815 g/mol	logS: -3.75529	SlogP: 2.9733	Reactive groups: 0

Topological Properties
Globularity: 0.0385484	Sterimol/B1: 2.05686	Sterimol/B2: 2.81186	Sterimol/B3: 4.39539
Sterimol/B4: 7.71932	Sterimol/L: 17.2838

Surface and Volume Properties
Accessible surface: 553.997	Positive charged surface: 292.214	Negative charged surface: 261.783	Volume: 291.625
Hydrophobic surface: 467.944	Hydrophilic surface: 86.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.