MMsINC Database Search


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MMsINC code: MMs01055303

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc([nH]c1)C(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C19H23N3O3S/c1-14-11-15-7-3-4-8-18(15)22(14)19(23)17-12-16(13-20-17)26(24,25)21-9-5-2-6-10-21/h3-4,7-8,12-14,20H,2,5-6,9-11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3311 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -3.02381	SlogP: 2.78067	Reactive groups: 0

Topological Properties
Globularity: 0.0570181	Sterimol/B1: 2.57202	Sterimol/B2: 2.78554	Sterimol/B3: 5.38928
Sterimol/B4: 6.41418	Sterimol/L: 18.2749

Surface and Volume Properties
Accessible surface: 609.432	Positive charged surface: 381.323	Negative charged surface: 228.109	Volume: 342.75
Hydrophobic surface: 485.086	Hydrophilic surface: 124.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.