MMsINC Database Search


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MMsINC code: MMs02024470

Type: Neutral
Formula: C₁₈H₁₉N₃O₄S₂

SMILES:

s1cc(nc1-c1cccnc1)CCNS(=O)(=O)c1cc(OC)ccc1OC

InChI:

InChI=1/C18H19N3O4S2/c1-24-15-5-6-16(25-2)17(10-15)27(22,23)20-9-7-14-12-26-18(21-14)13-4-3-8-19-11-13/h3-6,8,10-12,20H,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7772 kcal/mol

Physical Properties
Molecular Weight: 405.499 g/mol	logS: -3.60306	SlogP: 2.74327	Reactive groups: 0

Topological Properties
Globularity: 0.0686212	Sterimol/B1: 2.55745	Sterimol/B2: 3.50304	Sterimol/B3: 5.07199
Sterimol/B4: 8.09857	Sterimol/L: 16.7455

Surface and Volume Properties
Accessible surface: 627.045	Positive charged surface: 395.112	Negative charged surface: 231.933	Volume: 353.75
Hydrophobic surface: 507.73	Hydrophilic surface: 119.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.