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MMsINC code: MMs01667761

Type: Tautomer
Formula: C₂₂H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNCC(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C22H29N3O3S/c23-29(27,28)21-8-6-18(7-9-21)10-13-24-17-22(26)25-14-11-20(12-15-25)16-19-4-2-1-3-5-19/h1-9,20,24H,10-17H2,(H2,23,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7979 kcal/mol

Physical Properties
Molecular Weight: 415.558 g/mol	logS: -4.25157	SlogP: 1.94734	Reactive groups: 0

Topological Properties
Globularity: 0.03243	Sterimol/B1: 2.41944	Sterimol/B2: 2.99825	Sterimol/B3: 4.26421
Sterimol/B4: 8.63181	Sterimol/L: 22.2543

Surface and Volume Properties
Accessible surface: 732.358	Positive charged surface: 460.899	Negative charged surface: 271.459	Volume: 400
Hydrophobic surface: 548.34	Hydrophilic surface: 184.018

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01667760
ENAMINE-ZINC06530519