MMsINC Database Search


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

MMsINC code: MMs00833295

Type: Neutral
Formula: C₁₄H₁₂ClN₃S

SMILES:

Clc1ccc(N(C)c2ncnc3sc(cc23)C)cc1

InChI:

InChI=1/C14H12ClN3S/c1-9-7-12-13(16-8-17-14(12)19-9)18(2)11-5-3-10(15)4-6-11/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4451 kcal/mol

Physical Properties
Molecular Weight: 289.79 g/mol	logS: -5.66288	SlogP: 4.42102	Reactive groups: 0

Topological Properties
Globularity: 0.298311	Sterimol/B1: 2.16105	Sterimol/B2: 4.02188	Sterimol/B3: 4.66399
Sterimol/B4: 8.2246	Sterimol/L: 13.0014

Surface and Volume Properties
Accessible surface: 492.39	Positive charged surface: 258.049	Negative charged surface: 232.122	Volume: 261.125
Hydrophobic surface: 424.901	Hydrophilic surface: 67.489

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.