MMsINC Database Search


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MMsINC code: MMs00232278

Type: Neutral
Formula: C₂₀H₂₂N₄O₃S

SMILES:

S(CC(=O)NC1CCCCC1)c1oc(nn1)COc1c2ncccc2ccc1

InChI:

InChI=1/C20H22N4O3S/c25-17(22-15-8-2-1-3-9-15)13-28-20-24-23-18(27-20)12-26-16-10-4-6-14-7-5-11-21-19(14)16/h4-7,10-11,15H,1-3,8-9,12-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5797 kcal/mol

Physical Properties
Molecular Weight: 398.487 g/mol	logS: -6.17174	SlogP: 4.0042	Reactive groups: 0

Topological Properties
Globularity: 0.013382	Sterimol/B1: 2.43486	Sterimol/B2: 3.27011	Sterimol/B3: 3.53473
Sterimol/B4: 7.16575	Sterimol/L: 22.6036

Surface and Volume Properties
Accessible surface: 703.615	Positive charged surface: 450.118	Negative charged surface: 247.962	Volume: 367.375
Hydrophobic surface: 512.637	Hydrophilic surface: 190.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.