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MMsINC code: MMs00983236

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCCN1CCCCCC1)cccc3C

InChI:

InChI=1/C21H26N2O2S/c1-15-7-6-8-17-19(15)20-16(14-25-17)13-18(26-20)21(24)22-9-12-23-10-4-2-3-5-11-23/h6-8,13H,2-5,9-12,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.19 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -5.23337	SlogP: 4.48812	Reactive groups: 0

Topological Properties
Globularity: 0.0208582	Sterimol/B1: 2.27758	Sterimol/B2: 2.80545	Sterimol/B3: 3.92433
Sterimol/B4: 7.50431	Sterimol/L: 20.1288

Surface and Volume Properties
Accessible surface: 647.8	Positive charged surface: 445.774	Negative charged surface: 202.026	Volume: 361.5
Hydrophobic surface: 576.213	Hydrophilic surface: 71.587

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

MMs00983237
CHEMDIV-ZINC05049958