MMsINC Database Search


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MMsINC code: MMs00976717

Type: Neutral
Formula: C₂₁H₂₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N1CCC(CC1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C21H27N3O3S/c1-16-7-12-23(13-8-16)21(25)18-9-14-24(15-10-18)28(26,27)19-6-2-4-17-5-3-11-22-20(17)19/h2-6,11,16,18H,7-10,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1226 kcal/mol

Physical Properties
Molecular Weight: 401.531 g/mol	logS: -3.53179	SlogP: 2.894	Reactive groups: 0

Topological Properties
Globularity: 0.114792	Sterimol/B1: 4.08846	Sterimol/B2: 4.85998	Sterimol/B3: 5.07843
Sterimol/B4: 5.62829	Sterimol/L: 16.3893

Surface and Volume Properties
Accessible surface: 621.859	Positive charged surface: 421.983	Negative charged surface: 195.593	Volume: 377.5
Hydrophobic surface: 515.655	Hydrophilic surface: 106.204

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: no related molecules available.