MMsINC Database Search


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MMsINC code: MMs02626823

Type: Neutral
Formula: C₁₁H₁₀ClN₃S

SMILES:

Clc1nc(SCc2ccccc2)nc(N)c1

InChI:

InChI=1/C11H10ClN3S/c12-9-6-10(13)15-11(14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.107509 kcal/mol

Physical Properties
Molecular Weight: 251.741 g/mol	logS: -4.75647	SlogP: 3.2709	Reactive groups: 0

Topological Properties
Globularity: 0.069477	Sterimol/B1: 3.42116	Sterimol/B2: 3.61714	Sterimol/B3: 3.61874
Sterimol/B4: 5.692	Sterimol/L: 14.8701

Surface and Volume Properties
Accessible surface: 465.78	Positive charged surface: 228.417	Negative charged surface: 237.363	Volume: 224.75
Hydrophobic surface: 315.198	Hydrophilic surface: 150.582

Pharmacophoric Properties
Hydrogen bond donors: 1	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.