MMsINC Database Search


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MMsINC code: MMs03310421

Type: Neutral
Formula: C₁₇H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccncc1)Cc1ccccc1

InChI:

InChI=1/C17H21N3O2S/c21-23(22,15-17-4-2-1-3-5-17)20-12-10-19(11-13-20)14-16-6-8-18-9-7-16/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6578 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -1.79897	SlogP: 2.262	Reactive groups: 0

Topological Properties
Globularity: 0.0491419	Sterimol/B1: 3.14972	Sterimol/B2: 3.83289	Sterimol/B3: 4.05472
Sterimol/B4: 5.02142	Sterimol/L: 17.8652

Surface and Volume Properties
Accessible surface: 576.07	Positive charged surface: 403.204	Negative charged surface: 172.866	Volume: 313.5
Hydrophobic surface: 506.976	Hydrophilic surface: 69.094

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs03310422
PUBCHEM-ZINC05572132