MMsINC Database Search


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MMsINC code: MMs00078511

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C12H16N2O3S/c1-10(15)13-11-4-6-12(7-5-11)18(16,17)14-8-2-3-9-14/h4-7H,2-3,8-9H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8524 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -2.06027	SlogP: 1.4295	Reactive groups: 0

Topological Properties
Globularity: 0.10009	Sterimol/B1: 3.0965	Sterimol/B2: 3.15581	Sterimol/B3: 4.2936
Sterimol/B4: 5.14042	Sterimol/L: 15.0409

Surface and Volume Properties
Accessible surface: 477.676	Positive charged surface: 303.817	Negative charged surface: 173.859	Volume: 242.375
Hydrophobic surface: 367.737	Hydrophilic surface: 109.939

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.