MMsINC Database Search


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MMsINC code: MMs01441543

Type: Neutral
Formula: C₂₂H₂₅NO₃S

SMILES:

s1c2CCCc2cc1C(OCC(=O)N1CCC(CC1)Cc1ccccc1)=O

InChI:

InChI=1/C22H25NO3S/c24-21(15-26-22(25)20-14-18-7-4-8-19(18)27-20)23-11-9-17(10-12-23)13-16-5-2-1-3-6-16/h1-3,5-6,14,17H,4,7-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0408 kcal/mol

Physical Properties
Molecular Weight: 383.512 g/mol	logS: -4.98498	SlogP: 3.87481	Reactive groups: 0

Topological Properties
Globularity: 0.022679	Sterimol/B1: 2.72732	Sterimol/B2: 3.15506	Sterimol/B3: 3.796
Sterimol/B4: 7.2471	Sterimol/L: 21.7426

Surface and Volume Properties
Accessible surface: 685.165	Positive charged surface: 445.021	Negative charged surface: 240.145	Volume: 374
Hydrophobic surface: 608.363	Hydrophilic surface: 76.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.