MMsINC Database Search


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MMsINC code: MMs01243823

Type: Neutral
Formula: C₁₁H₉N₃O₂S₂

SMILES:

S1\C(=C\c2ncccc2)\C(=O)N(NC(=O)C)C1=S

InChI:

InChI=1/C11H9N3O2S2/c1-7(15)13-14-10(16)9(18-11(14)17)6-8-4-2-3-5-12-8/h2-6H,1H3,(H,13,15)/b9-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9166 kcal/mol

Physical Properties
Molecular Weight: 279.344 g/mol	logS: -3.42458	SlogP: 1.3339	Reactive groups: 0

Topological Properties
Globularity: 0.0197982	Sterimol/B1: 2.92841	Sterimol/B2: 3.21874	Sterimol/B3: 3.57937
Sterimol/B4: 5.45219	Sterimol/L: 15.2255

Surface and Volume Properties
Accessible surface: 481.343	Positive charged surface: 237.737	Negative charged surface: 243.606	Volume: 236.75
Hydrophobic surface: 285.063	Hydrophilic surface: 196.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.