MMsINC Database Search


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MMsINC code: MMs01297503

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C21H26N2O3S/c1-16-11-17(2)15-23(14-16)21(24)19-9-6-10-20(12-19)27(25,26)22-13-18-7-4-3-5-8-18/h3-10,12,16-17,22H,11,13-15H2,1-2H3/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.844 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.18859	SlogP: 3.5496	Reactive groups: 0

Topological Properties
Globularity: 0.0630151	Sterimol/B1: 2.42639	Sterimol/B2: 4.13417	Sterimol/B3: 4.28002
Sterimol/B4: 8.08538	Sterimol/L: 18.2751

Surface and Volume Properties
Accessible surface: 667.975	Positive charged surface: 401.412	Negative charged surface: 266.563	Volume: 372
Hydrophobic surface: 512.048	Hydrophilic surface: 155.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.