MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02485869

Type: Neutral
Formula: C₁₂H₁₇ClN₄O₅S

SMILES:

Clc1ncnc2n(cnc12)C(SC)C(O)C(O)C(O)C(O)CO

InChI:

InChI=1/C12H17ClN4O5S/c1-23-12(9(22)8(21)7(20)5(19)2-18)17-4-16-6-10(13)14-3-15-11(6)17/h3-5,7-9,12,18-22H,2H2,1H3/t5-,7-,8-,9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.686 kcal/mol

Physical Properties
Molecular Weight: 364.81 g/mol	logS: -2.27141	SlogP: -1.1273	Reactive groups: 0

Topological Properties
Globularity: 0.117256	Sterimol/B1: 2.52706	Sterimol/B2: 2.56615	Sterimol/B3: 4.69409
Sterimol/B4: 8.17367	Sterimol/L: 16.958

Surface and Volume Properties
Accessible surface: 556.979	Positive charged surface: 335.142	Negative charged surface: 221.837	Volume: 298.875
Hydrophobic surface: 281.706	Hydrophilic surface: 275.273

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.