MMsINC Database Search


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MMsINC code: MMs02157629

Type: Neutral
Formula: C₂₁H₂₉NO₄S

SMILES:

S(=O)(=O)(NCCc1cc(OC)c(OC)cc1)c1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C21H29NO4S/c1-13-14(2)16(4)21(17(5)15(13)3)27(23,24)22-11-10-18-8-9-19(25-6)20(12-18)26-7/h8-9,12,22H,10-11H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.527 kcal/mol

Physical Properties
Molecular Weight: 391.532 g/mol	logS: -4.89569	SlogP: 3.76687	Reactive groups: 0

Topological Properties
Globularity: 0.190382	Sterimol/B1: 2.20843	Sterimol/B2: 5.05223	Sterimol/B3: 5.17827
Sterimol/B4: 8.08382	Sterimol/L: 16.673

Surface and Volume Properties
Accessible surface: 664.281	Positive charged surface: 454.31	Negative charged surface: 209.971	Volume: 382.625
Hydrophobic surface: 583.356	Hydrophilic surface: 80.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.