MMsINC Database Search


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MMsINC code: MMs02002484

Type: Neutral
Formula: C₁₈H₁₉N₃O₅S₂

SMILES:

s1cc(nc1NC(=O)CSCC(=O)N1CCOCC1)-c1cc2OCOc2cc1

InChI:

InChI=1/C18H19N3O5S2/c22-16(9-27-10-17(23)21-3-5-24-6-4-21)20-18-19-13(8-28-18)12-1-2-14-15(7-12)26-11-25-14/h1-2,7-8H,3-6,9-11H2,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.316 kcal/mol

Physical Properties
Molecular Weight: 421.498 g/mol	logS: -4.75856	SlogP: 2.0693	Reactive groups: 0

Topological Properties
Globularity: 0.00868908	Sterimol/B1: 3.02403	Sterimol/B2: 3.04845	Sterimol/B3: 3.1539
Sterimol/B4: 6.00225	Sterimol/L: 22.8648

Surface and Volume Properties
Accessible surface: 676.97	Positive charged surface: 455.084	Negative charged surface: 221.887	Volume: 362.75
Hydrophobic surface: 481.606	Hydrophilic surface: 195.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.