MMsINC Database Search


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MMsINC code: MMs00361828

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S(=O)(=O)(NC1c2c3c(cccc3ccc2)C1N1CCNCC1)c1ccccc1

InChI:

InChI=1/C22H23N3O2S/c26-28(27,17-8-2-1-3-9-17)24-21-18-10-4-6-16-7-5-11-19(20(16)18)22(21)25-14-12-23-13-15-25/h1-11,21-24H,12-15H2/t21-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.187 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -4.80471	SlogP: 3.0103	Reactive groups: 0

Topological Properties
Globularity: 0.171752	Sterimol/B1: 3.37606	Sterimol/B2: 4.63123	Sterimol/B3: 5.69344
Sterimol/B4: 6.90068	Sterimol/L: 14.8325

Surface and Volume Properties
Accessible surface: 592.691	Positive charged surface: 368.408	Negative charged surface: 216.295	Volume: 363.125
Hydrophobic surface: 477.702	Hydrophilic surface: 114.989

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00361829
ASINEX-ZINC04700968