MMsINC Database Search


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MMsINC code: MMs01065708

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N1C2C(CCCC2)CCC1)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C18H23N3O2S/c22-24(23,21-14-3-6-15-5-1-2-7-18(15)21)17-10-8-16(9-11-17)20-13-4-12-19-20/h4,8-13,15,18H,1-3,5-7,14H2/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4134 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -3.35043	SlogP: 3.2156	Reactive groups: 0

Topological Properties
Globularity: 0.0851074	Sterimol/B1: 2.18317	Sterimol/B2: 4.12522	Sterimol/B3: 5.26553
Sterimol/B4: 5.59731	Sterimol/L: 16.2649

Surface and Volume Properties
Accessible surface: 564.874	Positive charged surface: 351.881	Negative charged surface: 212.993	Volume: 322
Hydrophobic surface: 478.064	Hydrophilic surface: 86.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.