MMsINC Database Search


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

MMsINC code: MMs02493252

Type: Neutral
Formula: C₁₅H₁₃ClN₆S

SMILES:

Clc1ccc(NC(=S)N\N=C(/C)\c2[nH]c3ncccc3n2)cc1

InChI:

InChI=1/C15H13ClN6S/c1-9(13-19-12-3-2-8-17-14(12)20-13)21-22-15(23)18-11-6-4-10(16)5-7-11/h2-8H,1H3,(H,17,19,20)(H2,18,22,23)/b21-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.603 kcal/mol

Physical Properties
Molecular Weight: 344.83 g/mol	logS: -5.74129	SlogP: 3.3219	Reactive groups: 0

Topological Properties
Globularity: 0.0340966	Sterimol/B1: 1.97508	Sterimol/B2: 3.03928	Sterimol/B3: 3.14184
Sterimol/B4: 8.13634	Sterimol/L: 18.6703

Surface and Volume Properties
Accessible surface: 586.956	Positive charged surface: 313.23	Negative charged surface: 273.726	Volume: 303.5
Hydrophobic surface: 436.86	Hydrophilic surface: 150.096

Pharmacophoric Properties
Hydrogen bond donors: 5	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.