MMsINC Database Search


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MMsINC code: MMs00013128

Type: Neutral
Formula: C₁₂H₁₄N₂O₃S

SMILES:

S(O)(=O)(=O)c1c2c(cccc2NCCN)ccc1

InChI:

InChI=1/C12H14N2O3S/c13-7-8-14-10-5-1-3-9-4-2-6-11(12(9)10)18(15,16)17/h1-6,14H,7-8,13H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.228 kcal/mol

Physical Properties
Molecular Weight: 266.321 g/mol	logS: -2.80065	SlogP: 0.8914	Reactive groups: 0

Topological Properties
Globularity: 0.0436538	Sterimol/B1: 2.56297	Sterimol/B2: 3.04112	Sterimol/B3: 3.29188
Sterimol/B4: 8.33156	Sterimol/L: 12.8979

Surface and Volume Properties
Accessible surface: 442.417	Positive charged surface: 256.7	Negative charged surface: 175.133	Volume: 232.75
Hydrophobic surface: 283.757	Hydrophilic surface: 158.66

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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.