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MMsINC code: MMs01994026

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(cc2)CC)c1N1CCN(CC1)C)c1ccccc1

InChI:

InChI=1/C22H25N3O2S/c1-3-17-9-10-20-19(15-17)22(25-13-11-24(2)12-14-25)21(16-23-20)28(26,27)18-7-5-4-6-8-18/h4-10,15-16H,3,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.587 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -4.90125	SlogP: 3.38177	Reactive groups: 0

Topological Properties
Globularity: 0.164918	Sterimol/B1: 3.91812	Sterimol/B2: 4.59535	Sterimol/B3: 5.65931
Sterimol/B4: 6.56464	Sterimol/L: 14.2918

Surface and Volume Properties
Accessible surface: 598.76	Positive charged surface: 396.005	Negative charged surface: 200.405	Volume: 372.5
Hydrophobic surface: 493.242	Hydrophilic surface: 105.518

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs01994027
IFLAB-ZINC02692454