MMsINC Database Search


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MMsINC code: MMs02107509

Type: Neutral
Formula: C₉H₈ClN₃S

SMILES:

Clc1ccc(N2C=NN(C)C2=S)cc1

InChI:

InChI=1/C9H8ClN3S/c1-12-9(14)13(6-11-12)8-4-2-7(10)3-5-8/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6332 kcal/mol

Physical Properties
Molecular Weight: 225.703 g/mol	logS: -3.82458	SlogP: 2.32	Reactive groups: 0

Topological Properties
Globularity: 0.080448	Sterimol/B1: 3.43632	Sterimol/B2: 3.5456	Sterimol/B3: 3.64362
Sterimol/B4: 3.85851	Sterimol/L: 13.5267

Surface and Volume Properties
Accessible surface: 410.822	Positive charged surface: 209.426	Negative charged surface: 201.397	Volume: 196.75
Hydrophobic surface: 303.448	Hydrophilic surface: 107.374

Pharmacophoric Properties
Hydrogen bond donors: 0	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.