MMsINC Database Search


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MMsINC code: MMs01957331

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₃S

SMILES:

ClC=1C=Cc2nc(cn2C=1)-c1cc(S(=O)(=O)N2CC(OC(C2)C)C)ccc1

InChI:

InChI=1/C19H20ClN3O3S/c1-13-9-23(10-14(2)26-13)27(24,25)17-5-3-4-15(8-17)18-12-22-11-16(20)6-7-19(22)21-18/h3-8,11-14H,9-10H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7639 kcal/mol

Physical Properties
Molecular Weight: 405.906 g/mol	logS: -4.70119	SlogP: 3.5209	Reactive groups: 0

Topological Properties
Globularity: 0.0996941	Sterimol/B1: 3.10941	Sterimol/B2: 3.37903	Sterimol/B3: 6.09589
Sterimol/B4: 6.88173	Sterimol/L: 18.1859

Surface and Volume Properties
Accessible surface: 613.315	Positive charged surface: 322.05	Negative charged surface: 291.265	Volume: 358.125
Hydrophobic surface: 486.514	Hydrophilic surface: 126.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.