MMsINC Database Search


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MMsINC code: MMs02321605

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)CCCCC)cc1

InChI:

InChI=1/C12H18N2O3S/c1-2-3-4-5-12(15)14-10-6-8-11(9-7-10)18(13,16)17/h6-9H,2-5H2,1H3,(H,14,15)(H2,13,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9618 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -3.56837	SlogP: 1.8528	Reactive groups: 0

Topological Properties
Globularity: 0.0251419	Sterimol/B1: 2.96073	Sterimol/B2: 3.27381	Sterimol/B3: 3.59895
Sterimol/B4: 4.45188	Sterimol/L: 18.103

Surface and Volume Properties
Accessible surface: 516.524	Positive charged surface: 329.118	Negative charged surface: 187.406	Volume: 249.25
Hydrophobic surface: 319.08	Hydrophilic surface: 197.444

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

MMs02321606
NCID-ZINC01689018