MMsINC Database Search


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MMsINC code: MMs00302939

Type: Neutral
Formula: C₁₇H₁₈N₄O₅S

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C17H18N4O5S/c1-2-24-16(23)11-8-19-17(21-15(11)18)27-9-14(22)20-10-3-4-12-13(7-10)26-6-5-25-12/h3-4,7-8H,2,5-6,9H2,1H3,(H,20,22)(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0962 kcal/mol

Physical Properties
Molecular Weight: 390.42 g/mol	logS: -4.89799	SlogP: 1.7375	Reactive groups: 0

Topological Properties
Globularity: 0.0116421	Sterimol/B1: 1.969	Sterimol/B2: 2.6788	Sterimol/B3: 3.56329
Sterimol/B4: 8.15046	Sterimol/L: 21.9724

Surface and Volume Properties
Accessible surface: 659.605	Positive charged surface: 474.455	Negative charged surface: 185.15	Volume: 339.875
Hydrophobic surface: 413.421	Hydrophilic surface: 246.184

Pharmacophoric Properties
Hydrogen bond donors: 2	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.