MMsINC Database Search


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MMsINC code: MMs02039121

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C19H21N3O3S/c1-25-15-6-8-16(9-7-15)26(23,24)22-12-10-14(11-13-22)19-20-17-4-2-3-5-18(17)21-19/h2-9,14H,10-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6648 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -3.85665	SlogP: 3.1398	Reactive groups: 0

Topological Properties
Globularity: 0.11859	Sterimol/B1: 2.52587	Sterimol/B2: 3.09729	Sterimol/B3: 4.65902
Sterimol/B4: 9.35241	Sterimol/L: 15.3441

Surface and Volume Properties
Accessible surface: 606.437	Positive charged surface: 387.301	Negative charged surface: 219.135	Volume: 343.25
Hydrophobic surface: 502.55	Hydrophilic surface: 103.887

Pharmacophoric Properties
Hydrogen bond donors: 2	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.