MMsINC Database Search


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MMsINC code: MMs02762219

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1ccccc1)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C21H26N2O3S/c1-17(24)22-14-11-18-7-9-21(10-8-18)27(25,26)23-15-12-20(13-16-23)19-5-3-2-4-6-19/h2-10,20H,11-16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2872 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -3.76971	SlogP: 2.93347	Reactive groups: 0

Topological Properties
Globularity: 0.0379825	Sterimol/B1: 3.62473	Sterimol/B2: 3.62556	Sterimol/B3: 3.6275
Sterimol/B4: 4.72712	Sterimol/L: 23.1164

Surface and Volume Properties
Accessible surface: 676.037	Positive charged surface: 415.822	Negative charged surface: 260.214	Volume: 372.75
Hydrophobic surface: 565.786	Hydrophilic surface: 110.251

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.