MMsINC Database Search


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MMsINC code: MMs00441691

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S₂

SMILES:

S(CCNC(=O)CN(S(=O)(=O)C)c1cc(ccc1OC)C)c1ncccc1

InChI:

InChI=1/C18H23N3O4S2/c1-14-7-8-16(25-2)15(12-14)21(27(3,23)24)13-17(22)19-10-11-26-18-6-4-5-9-20-18/h4-9,12H,10-11,13H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7565 kcal/mol

Physical Properties
Molecular Weight: 409.531 g/mol	logS: -3.86417	SlogP: 2.07312	Reactive groups: 0

Topological Properties
Globularity: 0.100058	Sterimol/B1: 2.42114	Sterimol/B2: 4.96067	Sterimol/B3: 5.48141
Sterimol/B4: 7.43635	Sterimol/L: 19.164

Surface and Volume Properties
Accessible surface: 683.889	Positive charged surface: 450.817	Negative charged surface: 233.073	Volume: 371
Hydrophobic surface: 554.64	Hydrophilic surface: 129.249

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.