MMsINC Database Search


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MMsINC code: MMs01340080

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NNC=C(CC)CC)c1ccccc1

InChI:

InChI=1/C12H18N2O2S/c1-3-11(4-2)10-13-14-17(15,16)12-8-6-5-7-9-12/h5-10,13-14H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8254 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -2.53011	SlogP: 2.1734	Reactive groups: 0

Topological Properties
Globularity: 0.0918123	Sterimol/B1: 2.42902	Sterimol/B2: 3.45247	Sterimol/B3: 3.98265
Sterimol/B4: 7.11664	Sterimol/L: 14.1356

Surface and Volume Properties
Accessible surface: 475.947	Positive charged surface: 271.134	Negative charged surface: 204.814	Volume: 244.625
Hydrophobic surface: 341.694	Hydrophilic surface: 134.253

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.