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ASINEX-ZINC04967270

MMsINC code: MMs00416112

Type: Tautomer
Formula: C₁₈H₂₄ClN₄S+

SMILES:

Clc1nc(SC)nc(NCC2[NH+](CCC2)CC)c1-c1ccccc1

InChI:

InChI=1/C18H23ClN4S/c1-3-23-11-7-10-14(23)12-20-17-15(13-8-5-4-6-9-13)16(19)21-18(22-17)24-2/h4-6,8-9,14H,3,7,10-12H2,1-2H3,(H,20,21,22)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1049 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.937 g/mol	logS: -6.24362	SlogP: 2.998	Reactive groups: 0

Topological Properties
Globularity: 0.13679	Sterimol/B1: 2.55006	Sterimol/B2: 5.8241	Sterimol/B3: 6.44845
Sterimol/B4: 7.96851	Sterimol/L: 15.0842

Surface and Volume Properties
Accessible surface: 647.012	Positive charged surface: 409.948	Negative charged surface: 236.784	Volume: 354
Hydrophobic surface: 528.906	Hydrophilic surface: 118.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs00416111
ASINEX-ZINC04967270