MMsINC Database Search


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MMsINC code: MMs00159248

Type: Neutral
Formula: C₁₈H₂₀N₄OS₂

SMILES:

s1cccc1-c1nnc(SCC(=O)Nc2c(cccc2C)CC)n1C

InChI:

InChI=1/C18H20N4OS2/c1-4-13-8-5-7-12(2)16(13)19-15(23)11-25-18-21-20-17(22(18)3)14-9-6-10-24-14/h5-10H,4,11H2,1-3H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1572 kcal/mol

Physical Properties
Molecular Weight: 372.517 g/mol	logS: -6.64133	SlogP: 4.50439	Reactive groups: 0

Topological Properties
Globularity: 0.0528539	Sterimol/B1: 2.48742	Sterimol/B2: 3.48962	Sterimol/B3: 4.36046
Sterimol/B4: 7.88308	Sterimol/L: 20.0231

Surface and Volume Properties
Accessible surface: 631.95	Positive charged surface: 361.336	Negative charged surface: 270.614	Volume: 349.625
Hydrophobic surface: 511.128	Hydrophilic surface: 120.822

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.