MMsINC Database Search


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MMsINC code: MMs01659154

Type: Neutral
Formula: C₂₂H₂₉N₃O₂S

SMILES:

S(=O)(=O)(NCCCC)c1cc2nc(n(c2cc1)CCCC)Cc1ccccc1

InChI:

InChI=1/C22H29N3O2S/c1-3-5-14-23-28(26,27)19-12-13-21-20(17-19)24-22(25(21)15-6-4-2)16-18-10-8-7-9-11-18/h7-13,17,23H,3-6,14-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2672 kcal/mol

Physical Properties
Molecular Weight: 399.559 g/mol	logS: -5.25972	SlogP: 4.77197	Reactive groups: 0

Topological Properties
Globularity: 0.0724068	Sterimol/B1: 2.66727	Sterimol/B2: 5.0976	Sterimol/B3: 5.89422
Sterimol/B4: 7.68863	Sterimol/L: 18.4281

Surface and Volume Properties
Accessible surface: 716.854	Positive charged surface: 455.145	Negative charged surface: 261.71	Volume: 397
Hydrophobic surface: 565.395	Hydrophilic surface: 151.459

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.