MMsINC Database Search


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MMsINC code: MMs01059275

Type: Neutral
Formula: C₁₈H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NCCCC)cc1

InChI:

InChI=1/C18H25N3O3S/c1-2-3-9-19-18(22)14-20-12-8-15-13-16(6-7-17(15)20)25(23,24)21-10-4-5-11-21/h6-8,12-13H,2-5,9-11,14H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.761 kcal/mol

Physical Properties
Molecular Weight: 363.482 g/mol	logS: -3.2515	SlogP: 2.6085	Reactive groups: 0

Topological Properties
Globularity: 0.0456751	Sterimol/B1: 2.75395	Sterimol/B2: 3.62497	Sterimol/B3: 4.59732
Sterimol/B4: 6.99898	Sterimol/L: 20.3959

Surface and Volume Properties
Accessible surface: 650.833	Positive charged surface: 443.051	Negative charged surface: 202.687	Volume: 347.5
Hydrophobic surface: 511.917	Hydrophilic surface: 138.916

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