MMsINC Database Search


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MMsINC code: MMs01659664

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C21H26N2O3S/c1-16-6-9-18(10-7-16)15-22-21(24)19-11-8-17(2)20(14-19)27(25,26)23-12-4-3-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8484 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.60101	SlogP: 3.67444	Reactive groups: 0

Topological Properties
Globularity: 0.0520916	Sterimol/B1: 2.79551	Sterimol/B2: 4.20531	Sterimol/B3: 5.06385
Sterimol/B4: 5.29248	Sterimol/L: 20.3728

Surface and Volume Properties
Accessible surface: 660.036	Positive charged surface: 407.397	Negative charged surface: 252.639	Volume: 368.75
Hydrophobic surface: 562.453	Hydrophilic surface: 97.583

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.