MMsINC Database Search


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MMsINC code: MMs02981008

Type: Neutral
Formula: C₂₁H₂₁N₃OS₂

SMILES:

S\1\C(=C/2\Sc3c(N\2CC)cccc3)\C(=O)N(CC)/C/1=N\c1ccc(cc1)C

InChI:

InChI=1/C21H21N3OS2/c1-4-23-16-8-6-7-9-17(16)26-20(23)18-19(25)24(5-2)21(27-18)22-15-12-10-14(3)11-13-15/h6-13H,4-5H2,1-3H3/b20-18-,22-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.269 kcal/mol

Physical Properties
Molecular Weight: 395.551 g/mol	logS: -6.68153	SlogP: 5.37912	Reactive groups: 0

Topological Properties
Globularity: 0.0517315	Sterimol/B1: 2.29307	Sterimol/B2: 4.78584	Sterimol/B3: 5.11201
Sterimol/B4: 7.20392	Sterimol/L: 17.8819

Surface and Volume Properties
Accessible surface: 635.452	Positive charged surface: 371.077	Negative charged surface: 264.375	Volume: 372.75
Hydrophobic surface: 500.82	Hydrophilic surface: 134.632

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.