MMsINC Database Search


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MMsINC code: MMs03532588

Type: Neutral
Formula: C₁₇H₁₆N₄O₃S

SMILES:

S(CC(N)C(O)=O)CC(=O)Nc1c2c(nccc2)c2ncccc2c1

InChI:

InChI=1/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.203 kcal/mol

Physical Properties
Molecular Weight: 356.406 g/mol	logS: -3.44313	SlogP: 1.8666	Reactive groups: 0

Topological Properties
Globularity: 0.0127191	Sterimol/B1: 2.55233	Sterimol/B2: 2.87304	Sterimol/B3: 2.93488
Sterimol/B4: 9.44421	Sterimol/L: 18.1362

Surface and Volume Properties
Accessible surface: 605.635	Positive charged surface: 388.511	Negative charged surface: 206.052	Volume: 316.375
Hydrophobic surface: 362.087	Hydrophilic surface: 243.548

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.