MMsINC Database Search


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MMsINC code: MMs01628954

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)=77.3839 kcal/mol

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

Topological Properties
Globularity: 0.0265078	Sterimol/B1: 2.67823	Sterimol/B2: 2.86509	Sterimol/B3: 3.2544
Sterimol/B4: 6.94835	Sterimol/L: 13.8516

Surface and Volume Properties
Accessible surface: 471.873	Positive charged surface: 231.944	Negative charged surface: 239.929	Volume: 236
Hydrophobic surface: 280.911	Hydrophilic surface: 190.962

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.