MMsINC Database Search


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MMsINC code: MMs02728412

Type: Neutral
Formula: C₁₀H₁₀ClIN₂S

SMILES:

ICC1SC(=NC1)Nc1ccc(Cl)cc1

InChI:

InChI=1/C10H10ClIN2S/c11-7-1-3-8(4-2-7)14-10-13-6-9(5-12)15-10/h1-4,9H,5-6H2,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5878 kcal/mol

Physical Properties
Molecular Weight: 352.627 g/mol	logS: -5.42098	SlogP: 3.6583	Reactive groups: 1

Topological Properties
Globularity: 0.0468493	Sterimol/B1: 2.57735	Sterimol/B2: 3.19288	Sterimol/B3: 3.5176
Sterimol/B4: 4.6406	Sterimol/L: 15.7111

Surface and Volume Properties
Accessible surface: 475.073	Positive charged surface: 207.979	Negative charged surface: 267.094	Volume: 236.5
Hydrophobic surface: 409.771	Hydrophilic surface: 65.302

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.