MMsINC Database Search


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MMsINC code: MMs00655317

Type: Neutral
Formula: C₁₅H₁₄N₄OS₂

SMILES:

s1cccc1-c1nnc(SCC(=O)N)n1-c1ccc(cc1)C

InChI:

InChI=1/C15H14N4OS2/c1-10-4-6-11(7-5-10)19-14(12-3-2-8-21-12)17-18-15(19)22-9-13(16)20/h2-8H,9H2,1H3,(H2,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5191 kcal/mol

Physical Properties
Molecular Weight: 330.436 g/mol	logS: -6.38508	SlogP: 2.88162	Reactive groups: 0

Topological Properties
Globularity: 0.0539602	Sterimol/B1: 2.27164	Sterimol/B2: 3.32298	Sterimol/B3: 3.50747
Sterimol/B4: 10.3132	Sterimol/L: 15.4752

Surface and Volume Properties
Accessible surface: 554.212	Positive charged surface: 307.164	Negative charged surface: 247.048	Volume: 294.5
Hydrophobic surface: 379.529	Hydrophilic surface: 174.683

Pharmacophoric Properties
Hydrogen bond donors: 1	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.