MMsINC Database Search


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MMsINC code: MMs01478761

Type: Neutral
Formula: C₁₈H₁₅ClN₄S

SMILES:

Clc1ccccc1-c1nnc(SCCC#N)n1Cc1ccccc1

InChI:

InChI=1/C18H15ClN4S/c19-16-10-5-4-9-15(16)17-21-22-18(24-12-6-11-20)23(17)13-14-7-2-1-3-8-14/h1-5,7-10H,6,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4501 kcal/mol

Physical Properties
Molecular Weight: 354.865 g/mol	logS: -6.94767	SlogP: 4.91898	Reactive groups: 0

Topological Properties
Globularity: 0.108796	Sterimol/B1: 2.39301	Sterimol/B2: 4.19288	Sterimol/B3: 4.37545
Sterimol/B4: 8.08457	Sterimol/L: 16.7364

Surface and Volume Properties
Accessible surface: 580.427	Positive charged surface: 299.864	Negative charged surface: 280.563	Volume: 328.125
Hydrophobic surface: 435.868	Hydrophilic surface: 144.559

Pharmacophoric Properties
Hydrogen bond donors: 0	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.