MMsINC Database Search


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MMsINC code: MMs00919564

Type: Neutral
Formula: C₁₈H₂₉NO₂S

SMILES:

S(=O)(=O)(NC1CCCC(C)C1C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C18H29NO2S/c1-13(2)12-16-8-10-17(11-9-16)22(20,21)19-18-7-5-6-14(3)15(18)4/h8-11,13-15,18-19H,5-7,12H2,1-4H3/t14-,15+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4814 kcal/mol

Physical Properties
Molecular Weight: 323.501 g/mol	logS: -5.43057	SlogP: 3.98807	Reactive groups: 0

Topological Properties
Globularity: 0.0543413	Sterimol/B1: 3.39216	Sterimol/B2: 3.51366	Sterimol/B3: 3.54145
Sterimol/B4: 6.50167	Sterimol/L: 16.8571

Surface and Volume Properties
Accessible surface: 572.313	Positive charged surface: 380.267	Negative charged surface: 192.046	Volume: 331.125
Hydrophobic surface: 424.818	Hydrophilic surface: 147.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.