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MMsINC code: MMs01382116

Type: Neutral
Formula: C₁₇H₁₇ClN₃O₃S+

SMILES:

Clc1cc2n(CCO)c([nH+]c2cc1)COC(=O)c1cccnc1SC

InChI:

InChI=1/C17H16ClN3O3S/c1-25-16-12(3-2-6-19-16)17(23)24-10-15-20-13-5-4-11(18)9-14(13)21(15)7-8-22/h2-6,9,22H,7-8,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1893 kcal/mol

Physical Properties
Molecular Weight: 378.86 g/mol	logS: -4.26192	SlogP: 3.1078	Reactive groups: 0

Topological Properties
Globularity: 0.069425	Sterimol/B1: 2.81571	Sterimol/B2: 3.94893	Sterimol/B3: 4.25259
Sterimol/B4: 7.10151	Sterimol/L: 16.5687

Surface and Volume Properties
Accessible surface: 620.571	Positive charged surface: 369.214	Negative charged surface: 251.357	Volume: 333.625
Hydrophobic surface: 458.392	Hydrophilic surface: 162.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01382117
ENAMINE-ZINC03339327