MMsINC Database Search


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MMsINC code: MMs02163792

Type: Neutral
Formula: C₉H₁₀ClN₃S

SMILES:

Clc1ccc(cc1)\C=N\N=C(/SC)\N

InChI:

InChI=1/C9H10ClN3S/c1-14-9(11)13-12-6-7-2-4-8(10)5-3-7/h2-6H,1H3,(H2,11,13)/b12-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6266 kcal/mol

Physical Properties
Molecular Weight: 227.719 g/mol	logS: -3.75314	SlogP: 2.3516	Reactive groups: 0

Topological Properties
Globularity: 0.00586399	Sterimol/B1: 2.37502	Sterimol/B2: 2.37509	Sterimol/B3: 2.7495
Sterimol/B4: 5.50892	Sterimol/L: 15.0681

Surface and Volume Properties
Accessible surface: 444.053	Positive charged surface: 219.063	Negative charged surface: 224.99	Volume: 204.625
Hydrophobic surface: 307.78	Hydrophilic surface: 136.273

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.