MMsINC Database Search


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MMsINC code: MMs00967662

Type: Neutral
Formula: C₁₇H₁₅ClN₄S

SMILES:

Clc1ccccc1CSc1n2-c3c(N(c2nn1)CC)cccc3

InChI:

InChI=1/C17H15ClN4S/c1-2-21-14-9-5-6-10-15(14)22-16(21)19-20-17(22)23-11-12-7-3-4-8-13(12)18/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.391 kcal/mol

Physical Properties
Molecular Weight: 342.854 g/mol	logS: -6.8613	SlogP: 4.9508	Reactive groups: 0

Topological Properties
Globularity: 0.0529896	Sterimol/B1: 2.25672	Sterimol/B2: 3.81991	Sterimol/B3: 4.46264
Sterimol/B4: 7.70554	Sterimol/L: 16.7133

Surface and Volume Properties
Accessible surface: 574.169	Positive charged surface: 293.902	Negative charged surface: 280.267	Volume: 314.125
Hydrophobic surface: 457.453	Hydrophilic surface: 116.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.