MMsINC Database Search


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MMsINC code: MMs02378398

Type: Neutral
Formula: C₂₃H₂₃NO₃S

SMILES:

S1(=O)(=O)N(CCCC1C(O)(c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO3S/c25-23(19-11-4-1-5-12-19,20-13-6-2-7-14-20)22-17-10-18-24(28(22,26)27)21-15-8-3-9-16-21/h1-9,11-16,22,25H,10,17-18H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8286 kcal/mol

Physical Properties
Molecular Weight: 393.507 g/mol	logS: -5.18408	SlogP: 4.2328	Reactive groups: 0

Topological Properties
Globularity: 0.157872	Sterimol/B1: 3.05885	Sterimol/B2: 3.37673	Sterimol/B3: 5.33319
Sterimol/B4: 8.5815	Sterimol/L: 15.942

Surface and Volume Properties
Accessible surface: 608.917	Positive charged surface: 351.255	Negative charged surface: 257.662	Volume: 372.125
Hydrophobic surface: 564.067	Hydrophilic surface: 44.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.