MMsINC Database Search


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MMsINC code: MMs01053208

Type: Neutral
Formula: C₁₇H₁₆N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1C(OCC)=O)c1[nH]c2cccnc2n1

InChI:

InChI=1/C17H16N4O3S/c1-2-24-16(23)11-6-3-4-7-12(11)19-14(22)10-25-17-20-13-8-5-9-18-15(13)21-17/h3-9H,2,10H2,1H3,(H,19,22)(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.312 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -6.11201	SlogP: 2.8654	Reactive groups: 0

Topological Properties
Globularity: 0.01679	Sterimol/B1: 2.5697	Sterimol/B2: 2.57145	Sterimol/B3: 3.38362
Sterimol/B4: 9.581	Sterimol/L: 18.5462

Surface and Volume Properties
Accessible surface: 628.495	Positive charged surface: 396.583	Negative charged surface: 231.912	Volume: 319.25
Hydrophobic surface: 429.776	Hydrophilic surface: 198.719

Pharmacophoric Properties
Hydrogen bond donors: 3	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.