MMsINC Database Search


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MMsINC code: MMs00985371

Type: Neutral
Formula: C₂₃H₂₆N₂O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C23H26N2O3S/c1-16-8-10-19(11-9-16)12-13-24-22(26)15-29(27)14-21-18(3)28-23(25-21)20-7-5-4-6-17(20)2/h4-11H,12-15H2,1-3H3,(H,24,26)/t29-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6883 kcal/mol

Physical Properties
Molecular Weight: 410.538 g/mol	logS: -6.53537	SlogP: 4.14083	Reactive groups: 0

Topological Properties
Globularity: 0.047951	Sterimol/B1: 2.70704	Sterimol/B2: 3.17445	Sterimol/B3: 5.2566
Sterimol/B4: 7.30811	Sterimol/L: 23.4302

Surface and Volume Properties
Accessible surface: 753.635	Positive charged surface: 475.672	Negative charged surface: 277.964	Volume: 400.875
Hydrophobic surface: 654.905	Hydrophilic surface: 98.73

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.