MMsINC Database Search


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MMsINC code: MMs02555535

Type: Neutral
Formula: C₂₁H₂₉NO₂S

SMILES:

S(=O)(=O)(Nc1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(ccc1)C

InChI:

InChI=1/C21H29NO2S/c1-15-9-8-10-19(11-15)25(23,24)22-18-13-16(20(2,3)4)12-17(14-18)21(5,6)7/h8-14,22H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0283 kcal/mol

Physical Properties
Molecular Weight: 359.534 g/mol	logS: -7.5598	SlogP: 5.39082	Reactive groups: 0

Topological Properties
Globularity: 0.289102	Sterimol/B1: 2.19612	Sterimol/B2: 5.03696	Sterimol/B3: 6.35373
Sterimol/B4: 7.44608	Sterimol/L: 14.39

Surface and Volume Properties
Accessible surface: 594.272	Positive charged surface: 356.222	Negative charged surface: 238.05	Volume: 367.125
Hydrophobic surface: 413.935	Hydrophilic surface: 180.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.