MMsINC Database Search


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MMsINC code: MMs03736022

Type: Neutral
Formula: C₁₈H₁₉N₅O₅S

SMILES:

S(CC(=O)NCc1cc2OCOc2cc1)c1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C18H19N5O5S/c1-21-14-15(22(2)18(26)23(3)16(14)25)20-17(21)29-8-13(24)19-7-10-4-5-11-12(6-10)28-9-27-11/h4-6H,7-9H2,1-3H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0297 kcal/mol

Physical Properties
Molecular Weight: 417.446 g/mol	logS: -4.20704	SlogP: 1.8247	Reactive groups: 0

Topological Properties
Globularity: 0.0275805	Sterimol/B1: 2.16373	Sterimol/B2: 3.19436	Sterimol/B3: 4.38596
Sterimol/B4: 8.29721	Sterimol/L: 20.6605

Surface and Volume Properties
Accessible surface: 679.005	Positive charged surface: 496.899	Negative charged surface: 182.106	Volume: 361
Hydrophobic surface: 449.987	Hydrophilic surface: 229.018

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.