MMsINC Database Search


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MMsINC code: MMs00134024

Type: Neutral
Formula: C₁₁H₁₃ClN₄S

SMILES:

Clc1cc(NCC2=NNC(=S)N2CC)ccc1

InChI:

InChI=1/C11H13ClN4S/c1-2-16-10(14-15-11(16)17)7-13-9-5-3-4-8(12)6-9/h3-6,13H,2,7H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2851 kcal/mol

Physical Properties
Molecular Weight: 268.772 g/mol	logS: -3.94687	SlogP: 2.2754	Reactive groups: 0

Topological Properties
Globularity: 0.0317197	Sterimol/B1: 2.06764	Sterimol/B2: 3.29584	Sterimol/B3: 3.46181
Sterimol/B4: 6.45506	Sterimol/L: 14.9969

Surface and Volume Properties
Accessible surface: 484.166	Positive charged surface: 236.131	Negative charged surface: 248.035	Volume: 240.75
Hydrophobic surface: 310.753	Hydrophilic surface: 173.413

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.