MMsINC Database Search


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MMsINC code: MMs01136520

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S

SMILES:

s1c(ccc1C)CN(Cc1ccccc1)C(=O)CNCCCOCC

InChI:

InChI=1/C20H28N2O2S/c1-3-24-13-7-12-21-14-20(23)22(15-18-8-5-4-6-9-18)16-19-11-10-17(2)25-19/h4-6,8-11,21H,3,7,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1084 kcal/mol

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -3.75154	SlogP: 4.13432	Reactive groups: 0

Topological Properties
Globularity: 0.0428627	Sterimol/B1: 3.24948	Sterimol/B2: 3.57097	Sterimol/B3: 5.7925
Sterimol/B4: 8.97683	Sterimol/L: 18.5995

Surface and Volume Properties
Accessible surface: 692.402	Positive charged surface: 467.321	Negative charged surface: 225.081	Volume: 371.625
Hydrophobic surface: 607.163	Hydrophilic surface: 85.239

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.