MMsINC Database Search


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MMsINC code: MMs02024396

Type: Neutral
Formula: C₁₇H₁₇N₅O₄S

SMILES:

S(CC(=O)CC(OCC)=O)c1ncnc2n(nnc12)-c1ccc(OC)cc1

InChI:

InChI=1/C17H17N5O4S/c1-3-26-14(24)8-12(23)9-27-17-15-16(18-10-19-17)22(21-20-15)11-4-6-13(25-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5653 kcal/mol

Physical Properties
Molecular Weight: 387.42 g/mol	logS: -4.87358	SlogP: 1.8335	Reactive groups: 1

Topological Properties
Globularity: 0.00745097	Sterimol/B1: 2.60212	Sterimol/B2: 2.74983	Sterimol/B3: 3.57856
Sterimol/B4: 4.85073	Sterimol/L: 24.385

Surface and Volume Properties
Accessible surface: 665.425	Positive charged surface: 432.565	Negative charged surface: 232.86	Volume: 342
Hydrophobic surface: 428.447	Hydrophilic surface: 236.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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.