MMsINC Database Search


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MMsINC code: MMs02609972

Type: Neutral
Formula: C₁₀H₈ClN₃S

SMILES:

Clc1cnc(Sc2ccc(N)cc2)nc1

InChI:

InChI=1/C10H8ClN3S/c11-7-5-13-10(14-6-7)15-9-3-1-8(12)2-4-9/h1-6H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3332 kcal/mol

Physical Properties
Molecular Weight: 237.714 g/mol	logS: -4.18991	SlogP: 2.8634	Reactive groups: 0

Topological Properties
Globularity: 0.117232	Sterimol/B1: 2.5264	Sterimol/B2: 4.16437	Sterimol/B3: 4.51986
Sterimol/B4: 4.78188	Sterimol/L: 13.178

Surface and Volume Properties
Accessible surface: 425.643	Positive charged surface: 234.266	Negative charged surface: 191.376	Volume: 205.75
Hydrophobic surface: 303.384	Hydrophilic surface: 122.259

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.