MMsINC Database Search


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MMsINC code: MMs03130685

Type: Neutral
Formula: C₂₀H₂₀N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(NC2CCCCC2)c2c(c1N)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C20H20N2O5S/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h4-5,8-11,22H,1-3,6-7,21H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5214 kcal/mol

Physical Properties
Molecular Weight: 400.455 g/mol	logS: -4.92355	SlogP: 2.4698	Reactive groups: 0

Topological Properties
Globularity: 0.0506145	Sterimol/B1: 2.48259	Sterimol/B2: 3.57591	Sterimol/B3: 3.67398
Sterimol/B4: 9.87391	Sterimol/L: 16.2493

Surface and Volume Properties
Accessible surface: 604.715	Positive charged surface: 369.71	Negative charged surface: 235.005	Volume: 345.625
Hydrophobic surface: 397.603	Hydrophilic surface: 207.112

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03130686
PUBCHEM-ZINC04533388