MMsINC Database Search


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MMsINC code: MMs00885089

Type: Neutral
Formula: C₂₀H₂₁NO₄S

SMILES:

S(=O)(=O)(c1cnc2c(cc(OCC)cc2)c1O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H21NO4S/c1-4-25-15-7-10-18-17(11-15)20(22)19(12-21-18)26(23,24)16-8-5-14(6-9-16)13(2)3/h5-13H,4H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8309 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -5.45797	SlogP: 4.2953	Reactive groups: 0

Topological Properties
Globularity: 0.0797941	Sterimol/B1: 2.37626	Sterimol/B2: 3.78024	Sterimol/B3: 4.24721
Sterimol/B4: 8.43404	Sterimol/L: 18.0178

Surface and Volume Properties
Accessible surface: 622.523	Positive charged surface: 384.656	Negative charged surface: 232.208	Volume: 344.625
Hydrophobic surface: 450.979	Hydrophilic surface: 171.544

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.