MMsINC Database Search


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MMsINC code: MMs02681594

Type: Neutral
Formula: C₁₅H₁₃N₅O₂S

SMILES:

S=C1Nc2ncccc2C(=O)N1CC(=O)NCc1ncccc1

InChI:

InChI=1/C15H13N5O2S/c21-12(18-8-10-4-1-2-6-16-10)9-20-14(22)11-5-3-7-17-13(11)19-15(20)23/h1-7H,8-9H2,(H,18,21)(H,17,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4629 kcal/mol

Physical Properties
Molecular Weight: 327.368 g/mol	logS: -2.95524	SlogP: 1.212	Reactive groups: 0

Topological Properties
Globularity: 0.030673	Sterimol/B1: 2.72812	Sterimol/B2: 3.22775	Sterimol/B3: 3.39134
Sterimol/B4: 6.82759	Sterimol/L: 18.2376

Surface and Volume Properties
Accessible surface: 555.415	Positive charged surface: 335.185	Negative charged surface: 220.23	Volume: 288.125
Hydrophobic surface: 347.881	Hydrophilic surface: 207.534

Pharmacophoric Properties
Hydrogen bond donors: 2	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.