MMsINC Database Search


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MMsINC code: MMs01899471

Type: Neutral
Formula: C₂₂H₂₃N₃OS

SMILES:

S1\C(=N\c2ccc(cc2)C)\N(CC=C)C(c2ccc(cc2)C)=C1NC(=O)C

InChI:

InChI=1/C22H23N3OS/c1-5-14-25-20(18-10-6-15(2)7-11-18)21(23-17(4)26)27-22(25)24-19-12-8-16(3)9-13-19/h5-13H,1,14H2,2-4H3,(H,23,26)/b24-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8966 kcal/mol

Physical Properties
Molecular Weight: 377.512 g/mol	logS: -6.2615	SlogP: 4.98814	Reactive groups: 0

Topological Properties
Globularity: 0.059508	Sterimol/B1: 3.25143	Sterimol/B2: 4.39356	Sterimol/B3: 5.22408
Sterimol/B4: 7.9897	Sterimol/L: 18.2603

Surface and Volume Properties
Accessible surface: 669.592	Positive charged surface: 406.28	Negative charged surface: 263.313	Volume: 376.75
Hydrophobic surface: 549.391	Hydrophilic surface: 120.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.