MMsINC Database Search


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MMsINC code: MMs01496554

Type: Neutral
Formula: C₁₆H₁₇ClN₄OS

SMILES:

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

InChI:

InChI=1/C16H17ClN4OS/c1-3-9-18-14(22)11-23-16-20-19-15(21(16)10-4-2)12-5-7-13(17)8-6-12/h3-8H,1-2,9-11H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.155 kcal/mol

Physical Properties
Molecular Weight: 348.858 g/mol	logS: -6.08551	SlogP: 3.4452	Reactive groups: 0

Topological Properties
Globularity: 0.0190605	Sterimol/B1: 2.097	Sterimol/B2: 4.07615	Sterimol/B3: 4.42643
Sterimol/B4: 5.72156	Sterimol/L: 20.8611

Surface and Volume Properties
Accessible surface: 613.974	Positive charged surface: 311.658	Negative charged surface: 302.317	Volume: 323.875
Hydrophobic surface: 388.947	Hydrophilic surface: 225.027

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.