MMsINC Database Search


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MMsINC code: MMs00921918

Type: Neutral
Formula: C₂₀H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc2c(oc(C(=O)NCc3ncccc3)c2C)cc1

InChI:

InChI=1/C20H21N3O5S/c1-14-17-12-16(29(25,26)23-8-10-27-11-9-23)5-6-18(17)28-19(14)20(24)22-13-15-4-2-3-7-21-15/h2-7,12H,8-11,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6407 kcal/mol

Physical Properties
Molecular Weight: 415.47 g/mol	logS: -4.15745	SlogP: 2.35352	Reactive groups: 0

Topological Properties
Globularity: 0.0480242	Sterimol/B1: 1.98242	Sterimol/B2: 3.79243	Sterimol/B3: 4.17296
Sterimol/B4: 7.31302	Sterimol/L: 19.5737

Surface and Volume Properties
Accessible surface: 674.065	Positive charged surface: 451.878	Negative charged surface: 216.26	Volume: 368.25
Hydrophobic surface: 541.911	Hydrophilic surface: 132.154

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.