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MMsINC code: MMs00143036

Type: Neutral
Formula: C₁₆H₁₇ClN₄O₃S

SMILES:

Clc1ccccc1Cn1c2c(nc1SCC(O)C)N(C)C(=O)NC2=O

InChI:

InChI=1/C16H17ClN4O3S/c1-9(22)8-25-16-18-13-12(14(23)19-15(24)20(13)2)21(16)7-10-5-3-4-6-11(10)17/h3-6,9,22H,7-8H2,1-2H3,(H,19,23,24)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6635 kcal/mol

Physical Properties
Molecular Weight: 380.856 g/mol	logS: -5.04432	SlogP: 2.6237	Reactive groups: 0

Topological Properties
Globularity: 0.116846	Sterimol/B1: 2.95349	Sterimol/B2: 4.45399	Sterimol/B3: 5.8508
Sterimol/B4: 7.16224	Sterimol/L: 14.0766

Surface and Volume Properties
Accessible surface: 582.57	Positive charged surface: 365.686	Negative charged surface: 216.885	Volume: 326.5
Hydrophobic surface: 369.568	Hydrophilic surface: 213.002

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.