MMsINC Database Search


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MMsINC code: MMs01289839

Type: Neutral
Formula: C₂₁H₁₉NO₃S

SMILES:

S(=O)(=O)(\N=C(/Oc1ccccc1C)\c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H19NO3S/c1-16-12-14-19(15-13-16)26(23,24)22-21(18-9-4-3-5-10-18)25-20-11-7-6-8-17(20)2/h3-15H,1-2H3/b22-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4794 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -6.27505	SlogP: 4.51794	Reactive groups: 0

Topological Properties
Globularity: 0.128484	Sterimol/B1: 4.00583	Sterimol/B2: 4.74624	Sterimol/B3: 5.06994
Sterimol/B4: 6.9166	Sterimol/L: 15.276

Surface and Volume Properties
Accessible surface: 628.634	Positive charged surface: 336.836	Negative charged surface: 291.798	Volume: 347.5
Hydrophobic surface: 583.529	Hydrophilic surface: 45.105

Pharmacophoric Properties
Hydrogen bond donors: 0	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.