MMsINC Database Search


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MMsINC code: MMs00962552

Type: Neutral
Formula: C₂₂H₂₉N₃O₃S

SMILES:

S(=O)(=O)(NCCCN(CC)c1cc(ccc1)C)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C22H29N3O3S/c1-4-24(20-8-5-7-17(2)15-20)13-6-12-23-29(27,28)21-9-10-22-19(16-21)11-14-25(22)18(3)26/h5,7-10,15-16,23H,4,6,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.408 kcal/mol

Physical Properties
Molecular Weight: 415.558 g/mol	logS: -4.23484	SlogP: 3.09889	Reactive groups: 0

Topological Properties
Globularity: 0.0613108	Sterimol/B1: 2.32946	Sterimol/B2: 3.72404	Sterimol/B3: 4.65539
Sterimol/B4: 8.98543	Sterimol/L: 21.2886

Surface and Volume Properties
Accessible surface: 727.806	Positive charged surface: 456.704	Negative charged surface: 271.102	Volume: 402.625
Hydrophobic surface: 573.546	Hydrophilic surface: 154.26

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.