MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03032011

Type: Neutral
Formula: C₁₀H₁₆N₂O₃S

SMILES:

S(O)(=O)(=O)CNNC(Cc1ccccc1)C

InChI:

InChI=1/C10H16N2O3S/c1-9(12-11-8-16(13,14)15)7-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3,(H,13,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.484 kcal/mol

Physical Properties
Molecular Weight: 244.315 g/mol	logS: -0.75583	SlogP: -0.00863	Reactive groups: 1

Topological Properties
Globularity: 0.08397	Sterimol/B1: 2.21548	Sterimol/B2: 3.03549	Sterimol/B3: 3.44902
Sterimol/B4: 7.85891	Sterimol/L: 13.2905

Surface and Volume Properties
Accessible surface: 454.776	Positive charged surface: 252.151	Negative charged surface: 202.625	Volume: 220.75
Hydrophobic surface: 287.801	Hydrophilic surface: 166.975

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03032012
PUBCHEM-ZINC03642930