MMsINC Database Search


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MMsINC code: MMs02266287

Type: Neutral
Formula: C₁₀H₁₀ClN₃S₂

SMILES:

Clc1cc(\N=C/2\SSC(=N\2)N(C)C)ccc1

InChI:

InChI=1/C10H10ClN3S2/c1-14(2)10-13-9(15-16-10)12-8-5-3-4-7(11)6-8/h3-6H,1-2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0825 kcal/mol

Physical Properties
Molecular Weight: 271.796 g/mol	logS: -5.14856	SlogP: 3.6401	Reactive groups: 1

Topological Properties
Globularity: 0.0299341	Sterimol/B1: 2.56881	Sterimol/B2: 2.57654	Sterimol/B3: 3.56931
Sterimol/B4: 6.09711	Sterimol/L: 14.5649

Surface and Volume Properties
Accessible surface: 467.595	Positive charged surface: 249.604	Negative charged surface: 217.991	Volume: 231
Hydrophobic surface: 427.635	Hydrophilic surface: 39.96

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.