MMsINC Database Search


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MMsINC code: MMs01103356

Type: Neutral
Formula: C₂₁H₂₁N₃OS₂

SMILES:

S\1\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N(CC)/C/1=N\C(C)c1ccccc1

InChI:

InChI=1/C21H21N3OS2/c1-4-24-19(25)18(20-23(3)16-12-8-9-13-17(16)26-20)27-21(24)22-14(2)15-10-6-5-7-11-15/h5-14H,4H2,1-3H3/b20-18-,22-21+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.611 kcal/mol

Physical Properties
Molecular Weight: 395.551 g/mol	logS: -6.15165	SlogP: 5.2056	Reactive groups: 0

Topological Properties
Globularity: 0.0429087	Sterimol/B1: 2.16294	Sterimol/B2: 2.38234	Sterimol/B3: 5.50983
Sterimol/B4: 6.56229	Sterimol/L: 19.717

Surface and Volume Properties
Accessible surface: 637.642	Positive charged surface: 356.599	Negative charged surface: 281.043	Volume: 367.875
Hydrophobic surface: 492.69	Hydrophilic surface: 144.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.