MMsINC Database Search


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MMsINC code: MMs01059333

Type: Neutral
Formula: C₂₁H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CCCC(=O)NC2CCCC2)cc1

InChI:

InChI=1/C21H29N3O3S/c25-21(22-18-6-1-2-7-18)8-5-12-23-15-11-17-16-19(9-10-20(17)23)28(26,27)24-13-3-4-14-24/h9-11,15-16,18H,1-8,12-14H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2015 kcal/mol

Physical Properties
Molecular Weight: 403.547 g/mol	logS: -3.24691	SlogP: 3.5312	Reactive groups: 0

Topological Properties
Globularity: 0.0379535	Sterimol/B1: 3.34535	Sterimol/B2: 4.08223	Sterimol/B3: 4.13353
Sterimol/B4: 6.49658	Sterimol/L: 21.3591

Surface and Volume Properties
Accessible surface: 706.812	Positive charged surface: 486.427	Negative charged surface: 214.574	Volume: 387.75
Hydrophobic surface: 594.369	Hydrophilic surface: 112.443

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.