MMsINC Database Search


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MMsINC code: MMs02233969

Type: Neutral
Formula: C₁₀H₁₀ClN₃S

SMILES:

Clc1cc(N/C(/SC)=N\C#N)ccc1C

InChI:

InChI=1/C10H10ClN3S/c1-7-3-4-8(5-9(7)11)14-10(15-2)13-6-12/h3-5H,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.22 kcal/mol

Physical Properties
Molecular Weight: 239.73 g/mol	logS: -4.05767	SlogP: 3.2604	Reactive groups: 0

Topological Properties
Globularity: 0.0324614	Sterimol/B1: 2.76957	Sterimol/B2: 2.82064	Sterimol/B3: 2.84907
Sterimol/B4: 5.1409	Sterimol/L: 13.4597

Surface and Volume Properties
Accessible surface: 426.795	Positive charged surface: 206.71	Negative charged surface: 220.085	Volume: 208.875
Hydrophobic surface: 287.349	Hydrophilic surface: 139.446

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.