MMsINC Database Search


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MMsINC code: MMs02763720

Type: Neutral
Formula: C₁₇H₂₁NO₃S

SMILES:

S(=O)(=O)(NC1CCCC1)c1c2c(cccc2)c(OCC)cc1

InChI:

InChI=1/C17H21NO3S/c1-2-21-16-11-12-17(15-10-6-5-9-14(15)16)22(19,20)18-13-7-3-4-8-13/h5-6,9-13,18H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9898 kcal/mol

Physical Properties
Molecular Weight: 319.425 g/mol	logS: -4.43425	SlogP: 3.4594	Reactive groups: 0

Topological Properties
Globularity: 0.130955	Sterimol/B1: 2.67671	Sterimol/B2: 3.06652	Sterimol/B3: 5.77333
Sterimol/B4: 7.20929	Sterimol/L: 15.4455

Surface and Volume Properties
Accessible surface: 551.593	Positive charged surface: 352.813	Negative charged surface: 190.928	Volume: 298.875
Hydrophobic surface: 459.513	Hydrophilic surface: 92.08

Pharmacophoric Properties
Hydrogen bond donors: 1	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.