MMsINC Database Search


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MMsINC code: MMs02555036

Type: Neutral
Formula: C₁₄H₂₁NO₃S

SMILES:

S(=O)(=O)(N1C(CCCC1C)C)c1cc(OC)ccc1

InChI:

InChI=1/C14H21NO3S/c1-11-6-4-7-12(2)15(11)19(16,17)14-9-5-8-13(10-14)18-3/h5,8-12H,4,6-7H2,1-3H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.132 kcal/mol

Physical Properties
Molecular Weight: 283.392 g/mol	logS: -2.75739	SlogP: 2.6468	Reactive groups: 0

Topological Properties
Globularity: 0.110888	Sterimol/B1: 2.25797	Sterimol/B2: 2.75402	Sterimol/B3: 5.50095
Sterimol/B4: 6.42442	Sterimol/L: 14.0141

Surface and Volume Properties
Accessible surface: 481.702	Positive charged surface: 322.903	Negative charged surface: 158.8	Volume: 269.5
Hydrophobic surface: 391.835	Hydrophilic surface: 89.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.