MMsINC Database Search


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MMsINC code: MMs02772605

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1c2CCCCc2ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O3S/c1-15-10-12-17(13-11-15)26(24,25)22(2)14-20(23)21-19-9-5-7-16-6-3-4-8-18(16)19/h5,7,9-13H,3-4,6,8,14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0798 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -5.33158	SlogP: 3.13296	Reactive groups: 0

Topological Properties
Globularity: 0.153134	Sterimol/B1: 1.99693	Sterimol/B2: 3.85022	Sterimol/B3: 5.11301
Sterimol/B4: 9.53853	Sterimol/L: 14.4943

Surface and Volume Properties
Accessible surface: 614.335	Positive charged surface: 405.922	Negative charged surface: 208.413	Volume: 353.625
Hydrophobic surface: 534.436	Hydrophilic surface: 79.899

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.