MMsINC Database Search


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MMsINC code: MMs01766995

Type: Neutral
Formula: C₂₂H₂₀N₄S

SMILES:

s1c2c(ncnc2N2CCCC2)c2c3c(CCC3)c(nc12)-c1ccccc1

InChI:

InChI=1/C22H20N4S/c1-2-7-14(8-3-1)18-16-10-6-9-15(16)17-19-20(27-22(17)25-18)21(24-13-23-19)26-11-4-5-12-26/h1-3,7-8,13H,4-6,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.99 kcal/mol

Physical Properties
Molecular Weight: 372.496 g/mol	logS: -7.34381	SlogP: 4.99534	Reactive groups: 0

Topological Properties
Globularity: 0.0289769	Sterimol/B1: 3.01598	Sterimol/B2: 3.10064	Sterimol/B3: 3.56435
Sterimol/B4: 7.98728	Sterimol/L: 17.9407

Surface and Volume Properties
Accessible surface: 617.43	Positive charged surface: 425.998	Negative charged surface: 183.335	Volume: 354
Hydrophobic surface: 522.643	Hydrophilic surface: 94.787

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.