MMsINC Database Search


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MMsINC code: MMs02882547

Type: Neutral
Formula: C₁₈H₂₃NO₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1c2c(cccc2)c(OCCCC)cc1

InChI:

InChI=1/C18H23NO3S/c1-2-3-14-22-17-10-11-18(16-9-5-4-8-15(16)17)23(20,21)19-12-6-7-13-19/h4-5,8-11H,2-3,6-7,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7313 kcal/mol

Physical Properties
Molecular Weight: 333.452 g/mol	logS: -4.82328	SlogP: 3.8032	Reactive groups: 0

Topological Properties
Globularity: 0.0731561	Sterimol/B1: 3.23872	Sterimol/B2: 3.83578	Sterimol/B3: 5.11642
Sterimol/B4: 6.31345	Sterimol/L: 17.4377

Surface and Volume Properties
Accessible surface: 579.919	Positive charged surface: 382.564	Negative charged surface: 189.615	Volume: 321
Hydrophobic surface: 497.729	Hydrophilic surface: 82.19

Pharmacophoric Properties
Hydrogen bond donors: 0	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.