MMsINC Database Search


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MMsINC code: MMs03809732

Type: Neutral
Formula: C₁₀H₁₂ClN₅OS

SMILES:

Clc1nc(nc2n(cnc12)C1CC(SC1)CO)N

InChI:

InChI=1/C10H12ClN5OS/c11-8-7-9(15-10(12)14-8)16(4-13-7)5-1-6(2-17)18-3-5/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2329 kcal/mol

Physical Properties
Molecular Weight: 285.759 g/mol	logS: -3.87407	SlogP: 1.1963	Reactive groups: 0

Topological Properties
Globularity: 0.136578	Sterimol/B1: 3.35293	Sterimol/B2: 3.83442	Sterimol/B3: 4.56607
Sterimol/B4: 5.29116	Sterimol/L: 13.3291

Surface and Volume Properties
Accessible surface: 473.001	Positive charged surface: 298.073	Negative charged surface: 174.928	Volume: 237.375
Hydrophobic surface: 248.355	Hydrophilic surface: 224.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.