MMsINC Database Search


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MMsINC code: MMs02170924

Type: Neutral
Formula: C₂₀H₂₇N₃O₂S

SMILES:

S(=O)(=O)(NCc1ccc(N2CCN(CC2)C)cc1)c1ccc(cc1)CC

InChI:

InChI=1/C20H27N3O2S/c1-3-17-6-10-20(11-7-17)26(24,25)21-16-18-4-8-19(9-5-18)23-14-12-22(2)13-15-23/h4-11,21H,3,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.138 kcal/mol

Physical Properties
Molecular Weight: 373.521 g/mol	logS: -3.95404	SlogP: 2.74567	Reactive groups: 0

Topological Properties
Globularity: 0.031076	Sterimol/B1: 2.91424	Sterimol/B2: 3.26072	Sterimol/B3: 4.25639
Sterimol/B4: 6.18711	Sterimol/L: 21.5129

Surface and Volume Properties
Accessible surface: 664.738	Positive charged surface: 455.947	Negative charged surface: 208.791	Volume: 367.5
Hydrophobic surface: 542.133	Hydrophilic surface: 122.605

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

MMs02170925
MAYBRIDGE-ZINC04362625