MMsINC Database Search


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MMsINC code: MMs01518923

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S(CC(=O)Nc1c(cccc1C)CC)C1=Nc2c(cccc2)C(=O)N1CC=C

InChI:

InChI=1/C22H23N3O2S/c1-4-13-25-21(27)17-11-6-7-12-18(17)23-22(25)28-14-19(26)24-20-15(3)9-8-10-16(20)5-2/h4,6-12H,1,5,13-14H2,2-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1696 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -6.46212	SlogP: 4.55859	Reactive groups: 0

Topological Properties
Globularity: 0.121087	Sterimol/B1: 2.49069	Sterimol/B2: 5.5742	Sterimol/B3: 6.92009
Sterimol/B4: 7.65704	Sterimol/L: 17.7399

Surface and Volume Properties
Accessible surface: 671.57	Positive charged surface: 399.467	Negative charged surface: 272.103	Volume: 383.375
Hydrophobic surface: 512.36	Hydrophilic surface: 159.21

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.