MMsINC Database Search


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MMsINC code: MMs03736020

Type: Neutral
Formula: C₂₀H₂₅N₅O₅S

SMILES:

S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C20H25N5O5S/c1-23-16-17(24(2)20(28)25(3)18(16)27)22-19(23)31-11-15(26)21-9-8-12-6-7-13(29-4)14(10-12)30-5/h6-7,10H,8-9,11H2,1-5H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5357 kcal/mol

Physical Properties
Molecular Weight: 447.516 g/mol	logS: -4.41417	SlogP: 1.88927	Reactive groups: 0

Topological Properties
Globularity: 0.044966	Sterimol/B1: 2.02246	Sterimol/B2: 4.48719	Sterimol/B3: 5.01594
Sterimol/B4: 8.29913	Sterimol/L: 23.62

Surface and Volume Properties
Accessible surface: 750.586	Positive charged surface: 591.281	Negative charged surface: 159.305	Volume: 404.375
Hydrophobic surface: 563.516	Hydrophilic surface: 187.07

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.