MMsINC Database Search


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MMsINC code: MMs02780483

Type: Neutral
Formula: C₂₃H₂₅NO₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1cc2c(cc(OC)cc2)cc1

InChI:

InChI=1/C23H25NO3S/c1-27-22-9-7-21-17-23(10-8-20(21)16-22)28(25,26)24-13-11-19(12-14-24)15-18-5-3-2-4-6-18/h2-10,16-17,19H,11-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5152 kcal/mol

Physical Properties
Molecular Weight: 395.523 g/mol	logS: -5.99823	SlogP: 4.49177	Reactive groups: 0

Topological Properties
Globularity: 0.0625373	Sterimol/B1: 3.15076	Sterimol/B2: 3.31139	Sterimol/B3: 5.18502
Sterimol/B4: 7.57864	Sterimol/L: 19.0391

Surface and Volume Properties
Accessible surface: 661.006	Positive charged surface: 408.302	Negative charged surface: 240.775	Volume: 377
Hydrophobic surface: 597.575	Hydrophilic surface: 63.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.