MMsINC Database Search


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MMsINC code: MMs01278996

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1cc(ccc1)C#N)cccc2)CC

InChI:

InChI=1/C19H19N3O3S/c1-2-26(24,25)22-13-16-8-4-3-7-15(16)11-18(22)19(23)21-17-9-5-6-14(10-17)12-20/h3-10,18H,2,11,13H2,1H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3705 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -4.10092	SlogP: 2.53975	Reactive groups: 0

Topological Properties
Globularity: 0.134501	Sterimol/B1: 2.28699	Sterimol/B2: 3.22673	Sterimol/B3: 5.13906
Sterimol/B4: 7.68424	Sterimol/L: 17.6338

Surface and Volume Properties
Accessible surface: 595.97	Positive charged surface: 343.021	Negative charged surface: 252.949	Volume: 335.25
Hydrophobic surface: 428.916	Hydrophilic surface: 167.054

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