MMsINC Database Search


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MMsINC code: MMs02652296

Type: Neutral
Formula: C₁₆H₁₉N₃O₂S

SMILES:

S(=O)(=O)(N\N=C\c1cccnc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H19N3O2S/c1-16(2,3)14-6-8-15(9-7-14)22(20,21)19-18-12-13-5-4-10-17-11-13/h4-12,19H,1-3H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.349 kcal/mol

Physical Properties
Molecular Weight: 317.413 g/mol	logS: -4.27408	SlogP: 2.6915	Reactive groups: 0

Topological Properties
Globularity: 0.0938643	Sterimol/B1: 3.72256	Sterimol/B2: 4.0965	Sterimol/B3: 4.80987
Sterimol/B4: 6.45831	Sterimol/L: 15.5971

Surface and Volume Properties
Accessible surface: 568.842	Positive charged surface: 351.425	Negative charged surface: 217.417	Volume: 300.75
Hydrophobic surface: 390.027	Hydrophilic surface: 178.815

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.