MMsINC Database Search


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MMsINC code: MMs00114071

Type: Neutral
Formula: C₁₈H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)-c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C18H21N3O2S/c1-4-21(5-2)24(22,23)16-8-6-15(7-9-16)17-13-20-11-10-14(3)12-18(20)19-17/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.042 kcal/mol

Physical Properties
Molecular Weight: 343.451 g/mol	logS: -3.90928	SlogP: 3.4682	Reactive groups: 0

Topological Properties
Globularity: 0.0432873	Sterimol/B1: 2.29672	Sterimol/B2: 2.45713	Sterimol/B3: 5.47732
Sterimol/B4: 5.84427	Sterimol/L: 18.5729

Surface and Volume Properties
Accessible surface: 595.102	Positive charged surface: 344.651	Negative charged surface: 250.451	Volume: 328.75
Hydrophobic surface: 472.816	Hydrophilic surface: 122.286

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.