MMsINC Database Search


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

MMsINC code: MMs00416111

Type: Neutral
Formula: C₁₈H₂₃ClN₄S

SMILES:

Clc1nc(SC)nc(NCC2N(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)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0869 kcal/mol

Physical Properties
Molecular Weight: 362.929 g/mol	logS: -6.26801	SlogP: 4.4151	Reactive groups: 0

Topological Properties
Globularity: 0.0921205	Sterimol/B1: 3.15989	Sterimol/B2: 4.51103	Sterimol/B3: 4.97999
Sterimol/B4: 9.08454	Sterimol/L: 14.7472

Surface and Volume Properties
Accessible surface: 635.471	Positive charged surface: 397.173	Negative charged surface: 237.21	Volume: 349.375
Hydrophobic surface: 529.129	Hydrophilic surface: 106.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Ions/Tautomers related molecules

MMs00416112
ASINEX-ZINC04967270