MMsINC Database Search


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MMsINC code: MMs00144059

Type: Neutral
Formula: C₂₀H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCCC1)C1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C20H30N2O3S/c1-16-11-13-19(14-12-16)26(24,25)22(18-9-3-2-4-10-18)15-20(23)21-17-7-5-6-8-17/h11-14,17-18H,2-10,15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2475 kcal/mol

Physical Properties
Molecular Weight: 378.537 g/mol	logS: -4.37199	SlogP: 3.37722	Reactive groups: 0

Topological Properties
Globularity: 0.0837364	Sterimol/B1: 2.59338	Sterimol/B2: 2.95332	Sterimol/B3: 5.58767
Sterimol/B4: 8.72751	Sterimol/L: 17.2611

Surface and Volume Properties
Accessible surface: 642.544	Positive charged surface: 431.229	Negative charged surface: 211.315	Volume: 370.75
Hydrophobic surface: 563.838	Hydrophilic surface: 78.706

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.