MMsINC Database Search


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MMsINC code: MMs02249953

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(=O)(=O)(NC1CC(CCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO2S/c20-22(21,18-12-5-2-6-13-18)19-17-11-7-10-16(14-17)15-8-3-1-4-9-15/h1-6,8-9,12-13,16-17,19H,7,10-11,14H2/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3615 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.19616	SlogP: 3.6913	Reactive groups: 0

Topological Properties
Globularity: 0.150007	Sterimol/B1: 2.49589	Sterimol/B2: 3.70763	Sterimol/B3: 4.74667
Sterimol/B4: 7.65176	Sterimol/L: 14.1913

Surface and Volume Properties
Accessible surface: 551.576	Positive charged surface: 308.434	Negative charged surface: 243.142	Volume: 305.875
Hydrophobic surface: 486.548	Hydrophilic surface: 65.028

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

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.