MMsINC Database Search


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

MMsINC code: MMs01848892

Type: Neutral
Formula: C₁₈H₁₇ClN₆OS

SMILES:

Clc1cc(C)c(NC(=O)CSc2nnc(n2CC=C)-c2nccnc2)cc1

InChI:

InChI=1/C18H17ClN6OS/c1-3-8-25-17(15-10-20-6-7-21-15)23-24-18(25)27-11-16(26)22-14-5-4-13(19)9-12(14)2/h3-7,9-10H,1,8,11H2,2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8145 kcal/mol

Physical Properties
Molecular Weight: 400.894 g/mol	logS: -5.02613	SlogP: 3.88012	Reactive groups: 0

Topological Properties
Globularity: 0.0251398	Sterimol/B1: 2.62363	Sterimol/B2: 2.98504	Sterimol/B3: 3.98938
Sterimol/B4: 6.68168	Sterimol/L: 21.3394

Surface and Volume Properties
Accessible surface: 650.811	Positive charged surface: 382.247	Negative charged surface: 268.563	Volume: 359.625
Hydrophobic surface: 478.245	Hydrophilic surface: 172.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.