MMsINC Database Search


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MMsINC code: MMs00021259

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)NCCCC)c1ccc(cc1)C

InChI:

InChI=1/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-35.418 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -3.1694	SlogP: 1.78302	Reactive groups: 0

Topological Properties
Globularity: 0.0684422	Sterimol/B1: 2.98928	Sterimol/B2: 3.55456	Sterimol/B3: 4.13582
Sterimol/B4: 6.55825	Sterimol/L: 15.8179

Surface and Volume Properties
Accessible surface: 512.159	Positive charged surface: 320.963	Negative charged surface: 191.196	Volume: 250.625
Hydrophobic surface: 365.193	Hydrophilic surface: 146.966

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: no related molecules available.