MMsINC Database Search


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MMsINC code: MMs01059332

Type: Neutral
Formula: C₂₁H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc2c(n(cc2)CC(=O)N2CCCCC2)cc1

InChI:

InChI=1/C21H29N3O3S/c25-21(22-11-4-3-5-12-22)17-23-15-10-18-16-19(8-9-20(18)23)28(26,27)24-13-6-1-2-7-14-24/h8-10,15-16H,1-7,11-14,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9997 kcal/mol

Physical Properties
Molecular Weight: 403.547 g/mol	logS: -3.259	SlogP: 3.4849	Reactive groups: 0

Topological Properties
Globularity: 0.0425618	Sterimol/B1: 3.4421	Sterimol/B2: 3.66293	Sterimol/B3: 4.28995
Sterimol/B4: 6.34125	Sterimol/L: 20.0897

Surface and Volume Properties
Accessible surface: 659.436	Positive charged surface: 450.929	Negative charged surface: 202.977	Volume: 383.375
Hydrophobic surface: 576.32	Hydrophilic surface: 83.116

Pharmacophoric Properties
Hydrogen bond donors: 0	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.