MMsINC Database Search


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MMsINC code: MMs00932787

Type: Neutral
Formula: C₁₁H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCCNC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C11H16N2O3S/c1-9-3-5-10(6-4-9)11(14)12-7-8-13-17(2,15)16/h3-6,13H,7-8H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8004 kcal/mol

Physical Properties
Molecular Weight: 256.326 g/mol	logS: -1.81339	SlogP: 0.27402	Reactive groups: 0

Topological Properties
Globularity: 0.022317	Sterimol/B1: 2.69543	Sterimol/B2: 3.1162	Sterimol/B3: 3.65586
Sterimol/B4: 5.40785	Sterimol/L: 16.4583

Surface and Volume Properties
Accessible surface: 494.123	Positive charged surface: 278.635	Negative charged surface: 215.487	Volume: 235.625
Hydrophobic surface: 356.986	Hydrophilic surface: 137.137

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.