MMsINC Database Search


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MMsINC code: MMs03812292

Type: Neutral
Formula: C₁₉H₂₅NO₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1OCC)c1ccc(cc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.427 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -4.93418	SlogP: 3.55874	Reactive groups: 0

Topological Properties
Globularity: 0.10417	Sterimol/B1: 3.01499	Sterimol/B2: 4.69236	Sterimol/B3: 5.41915
Sterimol/B4: 6.63243	Sterimol/L: 17.4815

Surface and Volume Properties
Accessible surface: 648.843	Positive charged surface: 402.215	Negative charged surface: 246.628	Volume: 341.625
Hydrophobic surface: 520.662	Hydrophilic surface: 128.181

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.