MMsINC Database Search


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MMsINC code: MMs01370069

Type: Neutral
Formula: C₁₈H₂₇NO₃S

SMILES:

S(=O)(=O)(N1CC2(CC(CC1C2)(C)C)C)c1ccc(OCC)cc1

InChI:

InChI=1/C18H27NO3S/c1-5-22-15-6-8-16(9-7-15)23(20,21)19-13-18(4)11-14(19)10-17(2,3)12-18/h6-9,14H,5,10-13H2,1-4H3/t14-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7541 kcal/mol

Physical Properties
Molecular Weight: 337.484 g/mol	logS: -4.08933	SlogP: 3.6746	Reactive groups: 0

Topological Properties
Globularity: 0.0851106	Sterimol/B1: 3.40382	Sterimol/B2: 4.46708	Sterimol/B3: 4.5435
Sterimol/B4: 5.18248	Sterimol/L: 17.2798

Surface and Volume Properties
Accessible surface: 574.064	Positive charged surface: 379.813	Negative charged surface: 194.251	Volume: 331.125
Hydrophobic surface: 446.999	Hydrophilic surface: 127.065

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.