MMsINC Database Search


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MMsINC code: MMs00228921

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C20H21N3O2S/c24-26(25,19-10-4-8-18-9-5-11-21-20(18)19)23-14-12-22(13-15-23)16-17-6-2-1-3-7-17/h1-11H,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2511 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -3.70161	SlogP: 3.0077	Reactive groups: 0

Topological Properties
Globularity: 0.124744	Sterimol/B1: 2.6063	Sterimol/B2: 4.26893	Sterimol/B3: 5.42417
Sterimol/B4: 6.44746	Sterimol/L: 15.8126

Surface and Volume Properties
Accessible surface: 596.519	Positive charged surface: 371.527	Negative charged surface: 220.153	Volume: 343.75
Hydrophobic surface: 532.932	Hydrophilic surface: 63.587

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

MMs00228922
ASINEX-ZINC01100856