MMsINC Database Search


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MMsINC code: MMs01027220

Type: Neutral
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(c1c2c([nH]c1C(=O)N1CCC(CC1)C(=O)N)cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C22H23N3O3S/c1-28-15-7-8-17-18(13-15)24-19(20(17)29-16-5-3-2-4-6-16)22(27)25-11-9-14(10-12-25)21(23)26/h2-8,13-14,24H,9-12H2,1H3,(H2,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5761 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -5.3509	SlogP: 3.6652	Reactive groups: 0

Topological Properties
Globularity: 0.154984	Sterimol/B1: 2.01999	Sterimol/B2: 3.40825	Sterimol/B3: 5.22405
Sterimol/B4: 9.85939	Sterimol/L: 16.9223

Surface and Volume Properties
Accessible surface: 662.805	Positive charged surface: 439.542	Negative charged surface: 220.841	Volume: 381.875
Hydrophobic surface: 503.522	Hydrophilic surface: 159.283

Pharmacophoric Properties
Hydrogen bond donors: 2	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.