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MMsINC code: MMs00143037

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0517 kcal/mol

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

Topological Properties
Globularity: 0.111985	Sterimol/B1: 3.38068	Sterimol/B2: 4.00287	Sterimol/B3: 6.28005
Sterimol/B4: 6.69867	Sterimol/L: 13.9546

Surface and Volume Properties
Accessible surface: 582.093	Positive charged surface: 368.555	Negative charged surface: 213.538	Volume: 323.125
Hydrophobic surface: 368.791	Hydrophilic surface: 213.302

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.