MMsINC Database Search


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MMsINC code: MMs02780535

Type: Neutral
Formula: C₂₁H₂₁NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1CC)c1c2CCCc3c2c(cc1)ccc3

InChI:

InChI=1/C21H21NO2S/c1-2-15-7-3-4-12-19(15)22-25(23,24)20-14-13-17-9-5-8-16-10-6-11-18(20)21(16)17/h3-5,7-9,12-14,22H,2,6,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3003 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -6.64786	SlogP: 4.69161	Reactive groups: 0

Topological Properties
Globularity: 0.141849	Sterimol/B1: 3.84816	Sterimol/B2: 4.16206	Sterimol/B3: 4.33146
Sterimol/B4: 5.94503	Sterimol/L: 14.7748

Surface and Volume Properties
Accessible surface: 559.475	Positive charged surface: 315.326	Negative charged surface: 235.854	Volume: 333.125
Hydrophobic surface: 478.421	Hydrophilic surface: 81.054

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.