MMsINC Database Search


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MMsINC code: MMs00306301

Type: Neutral
Formula: C₁₇H₁₈N₄O₅S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(OC)=O)c1nc(N)c(cn1)C(OCC)=O

InChI:

InChI=1/C17H18N4O5S/c1-3-26-16(24)12-8-19-17(21-14(12)18)27-9-13(22)20-11-6-4-5-10(7-11)15(23)25-2/h4-8H,3,9H2,1-2H3,(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)=65.4201 kcal/mol

Physical Properties
Molecular Weight: 390.42 g/mol	logS: -5.03012	SlogP: 1.7529	Reactive groups: 0

Topological Properties
Globularity: 0.0125365	Sterimol/B1: 2.46786	Sterimol/B2: 2.99935	Sterimol/B3: 3.6509
Sterimol/B4: 7.49387	Sterimol/L: 22.4791

Surface and Volume Properties
Accessible surface: 684.393	Positive charged surface: 471.935	Negative charged surface: 212.458	Volume: 342.625
Hydrophobic surface: 413.791	Hydrophilic surface: 270.602

Pharmacophoric Properties
Hydrogen bond donors: 2	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.