MMsINC Database Search


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MMsINC code: MMs00208576

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

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

InChI:

InChI=1/C21H23N3O2S/c1-4-15-10-8-9-14(3)19(15)23-18(25)13-27-21-22-17-12-7-6-11-16(17)20(26)24(21)5-2/h6-12H,4-5,13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2234 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -6.2931	SlogP: 4.39249	Reactive groups: 0

Topological Properties
Globularity: 0.122847	Sterimol/B1: 2.48319	Sterimol/B2: 5.51572	Sterimol/B3: 6.37389
Sterimol/B4: 7.79874	Sterimol/L: 17.8885

Surface and Volume Properties
Accessible surface: 660.51	Positive charged surface: 403.953	Negative charged surface: 256.557	Volume: 371.375
Hydrophobic surface: 527.953	Hydrophilic surface: 132.557

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.