MMsINC Database Search


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MMsINC code: MMs01351918

Type: Neutral
Formula: C₁₇H₁₄N₄O₃S

SMILES:

s1cc(nc1NC(=O)COC(=O)c1ncc(nc1)C)-c1ccccc1

InChI:

InChI=1/C17H14N4O3S/c1-11-7-19-13(8-18-11)16(23)24-9-15(22)21-17-20-14(10-25-17)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.652 kcal/mol

Physical Properties
Molecular Weight: 354.39 g/mol	logS: -3.57962	SlogP: 2.70402	Reactive groups: 0

Topological Properties
Globularity: 0.00232024	Sterimol/B1: 2.3745	Sterimol/B2: 2.51204	Sterimol/B3: 2.95263
Sterimol/B4: 5.59632	Sterimol/L: 22.0101

Surface and Volume Properties
Accessible surface: 620.872	Positive charged surface: 376.108	Negative charged surface: 244.763	Volume: 316.25
Hydrophobic surface: 478.002	Hydrophilic surface: 142.87

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.