MMsINC Database Search


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MMsINC code: MMs01621035

Type: Neutral
Formula: C₁₂H₁₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C12H18N2O3S/c1-9(2)14-12(15)8-13-18(16,17)11-6-4-10(3)5-7-11/h4-7,9,13H,8H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5633 kcal/mol

Physical Properties
Molecular Weight: 270.353 g/mol	logS: -2.52377	SlogP: 0.79792	Reactive groups: 0

Topological Properties
Globularity: 0.0904449	Sterimol/B1: 2.37686	Sterimol/B2: 3.42473	Sterimol/B3: 3.94937
Sterimol/B4: 7.34884	Sterimol/L: 15.6234

Surface and Volume Properties
Accessible surface: 515.412	Positive charged surface: 305.896	Negative charged surface: 209.517	Volume: 252.125
Hydrophobic surface: 346.08	Hydrophilic surface: 169.332

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.