MMsINC Database Search


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MMsINC code: MMs03809902

Type: Neutral
Formula: C₁₀H₁₂ClN₅OS

SMILES:

Clc1nc(N)c2ncn(c2n1)C1SC(CC1)CO

InChI:

InChI=1/C10H12ClN5OS/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.067 kcal/mol

Physical Properties
Molecular Weight: 285.759 g/mol	logS: -3.95657	SlogP: 1.5439	Reactive groups: 1

Topological Properties
Globularity: 0.0680391	Sterimol/B1: 2.54995	Sterimol/B2: 3.25841	Sterimol/B3: 3.49637
Sterimol/B4: 8.0652	Sterimol/L: 12.8539

Surface and Volume Properties
Accessible surface: 453.608	Positive charged surface: 307.116	Negative charged surface: 146.492	Volume: 237.625
Hydrophobic surface: 271.812	Hydrophilic surface: 181.796

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.