MMsINC Database Search


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MMsINC code: MMs02604094

Type: Neutral
Formula: C₁₅H₁₈N₄O₄S

SMILES:

s1cc(nc1NC(=O)CN1C(=CC(=NC1=O)C)C)CC(OCC)=O

InChI:

InChI=1/C15H18N4O4S/c1-4-23-13(21)6-11-8-24-14(17-11)18-12(20)7-19-10(3)5-9(2)16-15(19)22/h5,8H,4,6-7H2,1-3H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.659 kcal/mol

Physical Properties
Molecular Weight: 350.399 g/mol	logS: -3.26526	SlogP: 1.98747	Reactive groups: 1

Topological Properties
Globularity: 0.0512969	Sterimol/B1: 3.23572	Sterimol/B2: 4.15255	Sterimol/B3: 4.22439
Sterimol/B4: 5.28657	Sterimol/L: 20.0825

Surface and Volume Properties
Accessible surface: 616.396	Positive charged surface: 387.471	Negative charged surface: 228.924	Volume: 313.5
Hydrophobic surface: 428.778	Hydrophilic surface: 187.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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.