MMsINC Database Search


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

MMsINC code: MMs00178582

Type: Neutral
Formula: C₂₀H₂₁ClN₆OS

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CSc2nnc(n2C)-c2ccncc2)ccc1

InChI:

InChI=1/C20H21ClN6OS/c1-25-19(15-5-7-22-8-6-15)23-24-20(25)29-14-18(28)27-11-9-26(10-12-27)17-4-2-3-16(21)13-17/h2-8,13H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.164 kcal/mol

Physical Properties
Molecular Weight: 428.948 g/mol	logS: -5.59951	SlogP: 3.3306	Reactive groups: 0

Topological Properties
Globularity: 0.032119	Sterimol/B1: 2.71281	Sterimol/B2: 4.22301	Sterimol/B3: 4.31919
Sterimol/B4: 6.84835	Sterimol/L: 21.3271

Surface and Volume Properties
Accessible surface: 686.648	Positive charged surface: 431.519	Negative charged surface: 255.129	Volume: 386.125
Hydrophobic surface: 557.022	Hydrophilic surface: 129.626

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

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.