MMsINC Database Search


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MMsINC code: MMs01610070

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C21H23N3O3S/c25-21(11-10-17-16-22-20-9-5-4-8-19(17)20)23-12-14-24(15-13-23)28(26,27)18-6-2-1-3-7-18/h1-9,16,22H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2248 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -3.51505	SlogP: 2.63357	Reactive groups: 0

Topological Properties
Globularity: 0.0657359	Sterimol/B1: 2.8977	Sterimol/B2: 3.0148	Sterimol/B3: 4.80291
Sterimol/B4: 7.67985	Sterimol/L: 17.6058

Surface and Volume Properties
Accessible surface: 655.7	Positive charged surface: 392.493	Negative charged surface: 259.01	Volume: 369.625
Hydrophobic surface: 526.603	Hydrophilic surface: 129.097

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.