MMsINC Database Search


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

MMsINC code: MMs01869899

Type: Neutral
Formula: C₁₅H₁₁ClN₄S

SMILES:

Clc1ccc(cc1)-c1nnc(S)n1\N=C\c1ccccc1

InChI:

InChI=1/C15H11ClN4S/c16-13-8-6-12(7-9-13)14-18-19-15(21)20(14)17-10-11-4-2-1-3-5-11/h1-10H,(H,19,21)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8118 kcal/mol

Physical Properties
Molecular Weight: 314.8 g/mol	logS: -6.9242	SlogP: 3.7694	Reactive groups: 0

Topological Properties
Globularity: 0.0920332	Sterimol/B1: 3.55275	Sterimol/B2: 4.02604	Sterimol/B3: 5.18421
Sterimol/B4: 7.93523	Sterimol/L: 13.7238

Surface and Volume Properties
Accessible surface: 541.066	Positive charged surface: 221.686	Negative charged surface: 319.379	Volume: 278.5
Hydrophobic surface: 425.654	Hydrophilic surface: 115.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.