MMsINC Database Search


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MMsINC code: MMs01355572

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

S(=O)(=O)(c1ccc(cc1)CC)c1ccc(-n2nc(cc2N)C)cc1

InChI:

InChI=1/C18H19N3O2S/c1-3-14-4-8-16(9-5-14)24(22,23)17-10-6-15(7-11-17)21-18(19)12-13(2)20-21/h4-12H,3,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.041 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -4.83801	SlogP: 3.15809	Reactive groups: 0

Topological Properties
Globularity: 0.0770559	Sterimol/B1: 2.98475	Sterimol/B2: 3.72999	Sterimol/B3: 5.2168
Sterimol/B4: 6.26378	Sterimol/L: 18.1655

Surface and Volume Properties
Accessible surface: 608.097	Positive charged surface: 325.998	Negative charged surface: 282.099	Volume: 320.875
Hydrophobic surface: 466.8	Hydrophilic surface: 141.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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.