MMsINC Database Search


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MMsINC code: MMs01419472

Type: Neutral
Formula: C₁₆H₁₉ClN₄OS

SMILES:

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

InChI:

InChI=1/C16H19ClN4OS/c1-4-9-21-15(12-5-7-13(17)8-6-12)19-20-16(21)23-10-14(22)18-11(2)3/h4-8,11H,1,9-10H2,2-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3158 kcal/mol

Physical Properties
Molecular Weight: 350.874 g/mol	logS: -6.2437	SlogP: 3.6676	Reactive groups: 0

Topological Properties
Globularity: 0.0293445	Sterimol/B1: 2.18633	Sterimol/B2: 4.63698	Sterimol/B3: 4.92241
Sterimol/B4: 5.49248	Sterimol/L: 20.0497

Surface and Volume Properties
Accessible surface: 611.654	Positive charged surface: 328.341	Negative charged surface: 283.313	Volume: 326.125
Hydrophobic surface: 412.149	Hydrophilic surface: 199.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.