MMsINC Database Search


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MMsINC code: MMs01322627

Type: Neutral
Formula: C₁₁H₁₁N₃OS₂

SMILES:

s1ccnc1NC(=S)Nc1ccc(OC)cc1

InChI:

InChI=1/C11H11N3OS2/c1-15-9-4-2-8(3-5-9)13-10(16)14-11-12-6-7-17-11/h2-7H,1H3,(H2,12,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.426 kcal/mol

Physical Properties
Molecular Weight: 265.361 g/mol	logS: -3.99044	SlogP: 2.9606	Reactive groups: 0

Topological Properties
Globularity: 0.026973	Sterimol/B1: 2.51295	Sterimol/B2: 3.33296	Sterimol/B3: 3.45903
Sterimol/B4: 4.17045	Sterimol/L: 16.6041

Surface and Volume Properties
Accessible surface: 465.746	Positive charged surface: 292.722	Negative charged surface: 173.023	Volume: 232.125
Hydrophobic surface: 341.014	Hydrophilic surface: 124.732

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.