MMsINC Database Search


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MMsINC code: MMs00184446

Type: Neutral
Formula: C₁₉H₂₅N₃O₂S

SMILES:

S(=O)(=O)(NCC(N1CCNCC1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H25N3O2S/c1-16-7-9-18(10-8-16)25(23,24)21-15-19(17-5-3-2-4-6-17)22-13-11-20-12-14-22/h2-10,19-21H,11-15H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4762 kcal/mol

Physical Properties
Molecular Weight: 359.494 g/mol	logS: -3.27835	SlogP: 2.01532	Reactive groups: 0

Topological Properties
Globularity: 0.0915426	Sterimol/B1: 3.41619	Sterimol/B2: 3.9254	Sterimol/B3: 4.96324
Sterimol/B4: 6.64437	Sterimol/L: 15.2739

Surface and Volume Properties
Accessible surface: 612.133	Positive charged surface: 402.612	Negative charged surface: 209.52	Volume: 347.375
Hydrophobic surface: 511.514	Hydrophilic surface: 100.619

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00184447
ASINEX-ZINC00828583