MMsINC Database Search


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MMsINC code: MMs00235124

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S₂

SMILES:

s1cccc1CNC(=O)CSC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C15H13N3O2S2/c19-13(16-8-10-4-3-7-21-10)9-22-15-17-12-6-2-1-5-11(12)14(20)18-15/h1-7H,8-9H2,(H,16,19)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8505 kcal/mol

Physical Properties
Molecular Weight: 331.42 g/mol	logS: -4.98643	SlogP: 2.795	Reactive groups: 0

Topological Properties
Globularity: 0.0196602	Sterimol/B1: 3.20287	Sterimol/B2: 3.3466	Sterimol/B3: 3.86768
Sterimol/B4: 6.60656	Sterimol/L: 17.1646

Surface and Volume Properties
Accessible surface: 570.268	Positive charged surface: 295.804	Negative charged surface: 274.464	Volume: 288.375
Hydrophobic surface: 398.294	Hydrophilic surface: 171.974

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.