MMsINC Database Search


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MMsINC code: MMs02037925

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(CC)c1nc2c(n1CC(=O)N1CCc3c1cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0912 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -4.84254	SlogP: 2.68557	Reactive groups: 0

Topological Properties
Globularity: 0.18642	Sterimol/B1: 2.08278	Sterimol/B2: 4.48464	Sterimol/B3: 4.67749
Sterimol/B4: 10.3906	Sterimol/L: 14.9412

Surface and Volume Properties
Accessible surface: 588.273	Positive charged surface: 336.193	Negative charged surface: 252.08	Volume: 333.625
Hydrophobic surface: 476.214	Hydrophilic surface: 112.059

Pharmacophoric Properties
Hydrogen bond donors: 0	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.