MMsINC Database Search


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MMsINC code: MMs02580110

Type: Neutral
Formula: C₂₁H₂₁NO₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H21NO3S/c1-25-20-11-7-18(8-12-20)19-9-13-21(14-10-19)26(23,24)22-16-15-17-5-3-2-4-6-17/h2-14,22H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.247 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -5.52899	SlogP: 3.88317	Reactive groups: 0

Topological Properties
Globularity: 0.0610836	Sterimol/B1: 2.87266	Sterimol/B2: 4.20081	Sterimol/B3: 4.43747
Sterimol/B4: 7.8118	Sterimol/L: 18.7984

Surface and Volume Properties
Accessible surface: 650.711	Positive charged surface: 359.7	Negative charged surface: 279.92	Volume: 351.375
Hydrophobic surface: 557.958	Hydrophilic surface: 92.753

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.