MMsINC Database Search


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MMsINC code: MMs03335850

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S(O)(=O)c1ccccc1C(=O)NC1CCCCC1

InChI:

InChI=1/C13H17NO3S/c15-13(14-10-6-2-1-3-7-10)11-8-4-5-9-12(11)18(16)17/h4-5,8-10H,1-3,6-7H2,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2225 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -3.2017	SlogP: 1.764	Reactive groups: 0

Topological Properties
Globularity: 0.0645601	Sterimol/B1: 2.53875	Sterimol/B2: 2.89098	Sterimol/B3: 3.95918
Sterimol/B4: 7.31302	Sterimol/L: 14.1016

Surface and Volume Properties
Accessible surface: 481.439	Positive charged surface: 316.5	Negative charged surface: 164.939	Volume: 245.375
Hydrophobic surface: 361.101	Hydrophilic surface: 120.338

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03335851
PUBCHEM-ZINC05649766