MMsINC Database Search


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MMsINC code: MMs02071039

Type: Neutral
Formula: C₂₁H₂₃N₅O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nnc(N2CCC(CC2)C)cc1)c1cccnc1

InChI:

InChI=1/C21H23N5O2S/c1-16-9-12-26(13-10-16)21-8-7-20(23-24-21)17-4-2-5-18(14-17)25-29(27,28)19-6-3-11-22-15-19/h2-8,11,14-16,25H,9-10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.004 kcal/mol

Physical Properties
Molecular Weight: 409.514 g/mol	logS: -4.42648	SlogP: 3.5757	Reactive groups: 0

Topological Properties
Globularity: 0.0676621	Sterimol/B1: 4.07599	Sterimol/B2: 4.38717	Sterimol/B3: 4.75694
Sterimol/B4: 6.5252	Sterimol/L: 18.1958

Surface and Volume Properties
Accessible surface: 666.688	Positive charged surface: 422.784	Negative charged surface: 239.05	Volume: 378.625
Hydrophobic surface: 500.544	Hydrophilic surface: 166.144

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.