MMsINC Database Search


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MMsINC code: MMs01701961

Type: Neutral
Formula: C₁₅H₁₈N₄O₂S₂

SMILES:

s1c(nnc1SCC)NC(=O)CC(NC(=O)C)c1ccccc1

InChI:

InChI=1/C15H18N4O2S2/c1-3-22-15-19-18-14(23-15)17-13(21)9-12(16-10(2)20)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,16,20)(H,17,18,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5756 kcal/mol

Physical Properties
Molecular Weight: 350.467 g/mol	logS: -5.30528	SlogP: 2.9516	Reactive groups: 0

Topological Properties
Globularity: 0.0442762	Sterimol/B1: 3.41136	Sterimol/B2: 3.82928	Sterimol/B3: 4.78422
Sterimol/B4: 5.63711	Sterimol/L: 19.4722

Surface and Volume Properties
Accessible surface: 623.7	Positive charged surface: 350.147	Negative charged surface: 273.553	Volume: 317.125
Hydrophobic surface: 433.644	Hydrophilic surface: 190.056

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.