MMsINC Database Search


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MMsINC code: MMs01812681

Type: Neutral
Formula: C₂₁H₂₄N₄OS₂

SMILES:

s1cccc1Cc1nnc(SCC(=O)Nc2c(cc(cc2C)C)C)n1CC=C

InChI:

InChI=1/C21H24N4OS2/c1-5-8-25-18(12-17-7-6-9-27-17)23-24-21(25)28-13-19(26)22-20-15(3)10-14(2)11-16(20)4/h5-7,9-11H,1,8,12-13H2,2-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0321 kcal/mol

Physical Properties
Molecular Weight: 412.582 g/mol	logS: -6.22947	SlogP: 5.03883	Reactive groups: 0

Topological Properties
Globularity: 0.0766572	Sterimol/B1: 2.99121	Sterimol/B2: 5.11253	Sterimol/B3: 5.50324
Sterimol/B4: 5.77941	Sterimol/L: 19.9332

Surface and Volume Properties
Accessible surface: 709.542	Positive charged surface: 390.181	Negative charged surface: 319.362	Volume: 398.5
Hydrophobic surface: 552.738	Hydrophilic surface: 156.804

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.