MMsINC Database Search


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MMsINC code: MMs01560283

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)NCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.795 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.18856	SlogP: 3.14209	Reactive groups: 0

Topological Properties
Globularity: 0.0361572	Sterimol/B1: 2.51919	Sterimol/B2: 3.10508	Sterimol/B3: 4.44334
Sterimol/B4: 7.44361	Sterimol/L: 20.5624

Surface and Volume Properties
Accessible surface: 660.56	Positive charged surface: 403.344	Negative charged surface: 257.216	Volume: 367.75
Hydrophobic surface: 566.803	Hydrophilic surface: 93.757

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.