MMsINC Database Search


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MMsINC code: MMs01148604

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

s1cccc1CN(Cc1ccccc1)C(=O)CN(C(C)C)C(=O)CCC

InChI:

InChI=1/C21H28N2O2S/c1-4-9-20(24)23(17(2)3)16-21(25)22(15-19-12-8-13-26-19)14-18-10-6-5-7-11-18/h5-8,10-13,17H,4,9,14-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2266 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -4.44494	SlogP: 4.8468	Reactive groups: 0

Topological Properties
Globularity: 0.138514	Sterimol/B1: 2.33157	Sterimol/B2: 5.59685	Sterimol/B3: 5.96971
Sterimol/B4: 7.72406	Sterimol/L: 16.2106

Surface and Volume Properties
Accessible surface: 645.431	Positive charged surface: 401.458	Negative charged surface: 243.973	Volume: 379.75
Hydrophobic surface: 543.619	Hydrophilic surface: 101.812

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.