MMsINC Database Search


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MMsINC code: MMs02143257

Type: Neutral
Formula: C₁₆H₁₅N₃O₂S

SMILES:

S(=O)(=O)(Nc1c2cc(nnc2ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H15N3O2S/c1-11-6-8-13(9-7-11)22(20,21)19-16-5-3-4-15-14(16)10-12(2)17-18-15/h3-10,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0731 kcal/mol

Physical Properties
Molecular Weight: 313.381 g/mol	logS: -4.41539	SlogP: 3.04744	Reactive groups: 0

Topological Properties
Globularity: 0.27947	Sterimol/B1: 2.43925	Sterimol/B2: 3.60756	Sterimol/B3: 6.82541
Sterimol/B4: 7.15335	Sterimol/L: 13.5241

Surface and Volume Properties
Accessible surface: 523.174	Positive charged surface: 270.665	Negative charged surface: 248.454	Volume: 282.75
Hydrophobic surface: 398.516	Hydrophilic surface: 124.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.