MMsINC Database Search


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MMsINC code: MMs03032009

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9416 kcal/mol

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

Topological Properties
Globularity: 0.144129	Sterimol/B1: 2.1132	Sterimol/B2: 3.44575	Sterimol/B3: 3.62067
Sterimol/B4: 8.11128	Sterimol/L: 12.3976

Surface and Volume Properties
Accessible surface: 463.857	Positive charged surface: 260.319	Negative charged surface: 203.538	Volume: 221.5
Hydrophobic surface: 296.752	Hydrophilic surface: 167.105

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

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Ions/Tautomers related molecules

MMs03032010
PUBCHEM-ZINC03642929