MMsINC Database Search


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MMsINC code: MMs00837686

Type: Neutral
Formula: C₁₉H₂₅NO₃S

SMILES:

S(=O)(=O)(N1C(CCCC1C)C)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C19H25NO3S/c1-4-23-18-12-13-19(17-11-6-5-10-16(17)18)24(21,22)20-14(2)8-7-9-15(20)3/h5-6,10-15H,4,7-9H2,1-3H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.263 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -4.96248	SlogP: 4.1901	Reactive groups: 0

Topological Properties
Globularity: 0.0840918	Sterimol/B1: 2.58333	Sterimol/B2: 4.11327	Sterimol/B3: 5.27275
Sterimol/B4: 6.60886	Sterimol/L: 15.815

Surface and Volume Properties
Accessible surface: 557.303	Positive charged surface: 353.837	Negative charged surface: 195.129	Volume: 331
Hydrophobic surface: 458.435	Hydrophilic surface: 98.868

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.