MMsINC Database Search


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MMsINC code: MMs02954541

Type: Neutral
Formula: C₁₄H₁₇NO₃S

SMILES:

S(=O)(=O)(NCCC)c1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C14H17NO3S/c1-3-10-15-19(16,17)14-9-8-13(18-2)11-6-4-5-7-12(11)14/h4-9,15H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3966 kcal/mol

Physical Properties
Molecular Weight: 279.36 g/mol	logS: -3.6801	SlogP: 2.5367	Reactive groups: 0

Topological Properties
Globularity: 0.173744	Sterimol/B1: 2.25352	Sterimol/B2: 3.05503	Sterimol/B3: 6.3731
Sterimol/B4: 6.88201	Sterimol/L: 13.7599

Surface and Volume Properties
Accessible surface: 497.253	Positive charged surface: 314.828	Negative charged surface: 174.315	Volume: 259.75
Hydrophobic surface: 398.006	Hydrophilic surface: 99.247

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.