MMsINC Database Search


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MMsINC code: MMs02953359

Type: Neutral
Formula: C₁₉H₂₅NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1)c1c2c(cccc2)c(OCCC)cc1

InChI:

InChI=1/C19H25NO3S/c1-2-14-23-18-12-13-19(17-11-7-6-10-16(17)18)24(21,22)20-15-8-4-3-5-9-15/h6-7,10-13,15,20H,2-5,8-9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0493 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -5.15124	SlogP: 4.2396	Reactive groups: 0

Topological Properties
Globularity: 0.132139	Sterimol/B1: 2.35821	Sterimol/B2: 4.25065	Sterimol/B3: 5.10659
Sterimol/B4: 8.48358	Sterimol/L: 15.9616

Surface and Volume Properties
Accessible surface: 600.277	Positive charged surface: 393.479	Negative charged surface: 199.51	Volume: 335.625
Hydrophobic surface: 508.521	Hydrophilic surface: 91.756

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.