MMsINC Database Search


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MMsINC code: MMs00582064

Type: Neutral
Formula: C₁₈H₂₉NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1C)c1cc(C(C)C)c(cc1OC)C

InChI:

InChI=1/C18H29NO3S/c1-12(2)15-11-18(17(22-5)10-14(15)4)23(20,21)19-16-9-7-6-8-13(16)3/h10-13,16,19H,6-9H2,1-5H3/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1407 kcal/mol

Physical Properties
Molecular Weight: 339.5 g/mol	logS: -4.92443	SlogP: 3.98402	Reactive groups: 0

Topological Properties
Globularity: 0.163218	Sterimol/B1: 2.99498	Sterimol/B2: 4.02783	Sterimol/B3: 6.01906
Sterimol/B4: 6.35608	Sterimol/L: 13.8306

Surface and Volume Properties
Accessible surface: 568.507	Positive charged surface: 397.284	Negative charged surface: 171.223	Volume: 338.25
Hydrophobic surface: 445.824	Hydrophilic surface: 122.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.