MMsINC Database Search


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MMsINC code: MMs01306614

Type: Neutral
Formula: C₂₀H₃₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)NC1CCCCCCC1

InChI:

InChI=1/C20H30N2O3S/c23-20(21-18-11-5-2-1-3-6-12-18)17-10-9-13-19(16-17)26(24,25)22-14-7-4-8-15-22/h9-10,13,16,18H,1-8,11-12,14-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6395 kcal/mol

Physical Properties
Molecular Weight: 378.537 g/mol	logS: -4.7003	SlogP: 3.7039	Reactive groups: 0

Topological Properties
Globularity: 0.0635759	Sterimol/B1: 2.4369	Sterimol/B2: 3.98864	Sterimol/B3: 4.75068
Sterimol/B4: 8.09425	Sterimol/L: 17.4199

Surface and Volume Properties
Accessible surface: 636.542	Positive charged surface: 427.73	Negative charged surface: 208.811	Volume: 364.625
Hydrophobic surface: 551.756	Hydrophilic surface: 84.786

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.