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MMsINC code: MMs01521995

Type: Neutral
Formula: C₁₇H₂₁ClN₄OS

SMILES:

Clc1ccc(cc1)-c1nnc(SCC(=O)NC(CC)C)n1CC=C

InChI:

InChI=1/C17H21ClN4OS/c1-4-10-22-16(13-6-8-14(18)9-7-13)20-21-17(22)24-11-15(23)19-12(3)5-2/h4,6-9,12H,1,5,10-11H2,2-3H3,(H,19,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4162 kcal/mol

Physical Properties
Molecular Weight: 364.901 g/mol	logS: -6.44547	SlogP: 4.0577	Reactive groups: 0

Topological Properties
Globularity: 0.0263508	Sterimol/B1: 2.45374	Sterimol/B2: 3.11825	Sterimol/B3: 4.56621
Sterimol/B4: 7.22786	Sterimol/L: 20.0933

Surface and Volume Properties
Accessible surface: 633.087	Positive charged surface: 344.045	Negative charged surface: 289.042	Volume: 342.375
Hydrophobic surface: 440.217	Hydrophilic surface: 192.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.