MMsINC Database Search


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MMsINC code: MMs03661927

Type: Neutral
Formula: C₁₅H₁₇ClN₄S

SMILES:

Clc1ncc(cc1)C\N=C(\SCCCCC)/C(C#N)C#N

InChI:

InChI=1/C15H17ClN4S/c1-2-3-4-7-21-15(13(8-17)9-18)20-11-12-5-6-14(16)19-10-12/h5-6,10,13H,2-4,7,11H2,1H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8689 kcal/mol

Physical Properties
Molecular Weight: 320.848 g/mol	logS: -4.69045	SlogP: 4.48667	Reactive groups: 0

Topological Properties
Globularity: 0.0769919	Sterimol/B1: 3.64376	Sterimol/B2: 4.49548	Sterimol/B3: 4.81998
Sterimol/B4: 7.73095	Sterimol/L: 15.6702

Surface and Volume Properties
Accessible surface: 600.35	Positive charged surface: 323.752	Negative charged surface: 276.598	Volume: 305.25
Hydrophobic surface: 382.993	Hydrophilic surface: 217.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.