MMsINC Database Search


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MMsINC code: MMs00250220

Type: Neutral
Formula: C₁₈H₂₀N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc2c(n1C)cccc2)c1ccccc1

InChI:

InChI=1/C18H20N4O2S/c1-20-17-10-6-5-9-16(17)19-18(20)21-11-13-22(14-12-21)25(23,24)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.239 kcal/mol

Physical Properties
Molecular Weight: 356.45 g/mol	logS: -4.08448	SlogP: 2.4434	Reactive groups: 0

Topological Properties
Globularity: 0.039396	Sterimol/B1: 1.99815	Sterimol/B2: 2.52582	Sterimol/B3: 4.89208
Sterimol/B4: 6.59196	Sterimol/L: 18.403

Surface and Volume Properties
Accessible surface: 588.052	Positive charged surface: 366.156	Negative charged surface: 221.896	Volume: 327
Hydrophobic surface: 500.439	Hydrophilic surface: 87.613

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: 1

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Ions/Tautomers related molecules: no related molecules available.