MMsINC Database Search


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MMsINC code: MMs02678971

Type: Neutral
Formula: C₁₆H₁₇N₅O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1-c1nn(nn1)CC)c1ccc(cc1)C

InChI:

InChI=1/C16H17N5O2S/c1-3-21-18-16(17-20-21)14-6-4-5-7-15(14)19-24(22,23)13-10-8-12(2)9-11-13/h4-11,19H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7868 kcal/mol

Physical Properties
Molecular Weight: 343.411 g/mol	logS: -4.3781	SlogP: 2.73562	Reactive groups: 0

Topological Properties
Globularity: 0.179618	Sterimol/B1: 3.74949	Sterimol/B2: 3.99669	Sterimol/B3: 5.52446
Sterimol/B4: 6.91163	Sterimol/L: 15.482

Surface and Volume Properties
Accessible surface: 576.807	Positive charged surface: 322.553	Negative charged surface: 254.254	Volume: 308
Hydrophobic surface: 433.409	Hydrophilic surface: 143.398

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.