MMsINC Database Search


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MMsINC code: MMs02524199

Type: Neutral
Formula: C₁₂H₂₀N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CCCC)N(C)C

InChI:

InChI=1/C12H20N2O2S/c1-4-5-6-11-7-9-12(10-8-11)13-17(15,16)14(2)3/h7-10,13H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.00004 kcal/mol

Physical Properties
Molecular Weight: 256.37 g/mol	logS: -3.01531	SlogP: 2.24747	Reactive groups: 0

Topological Properties
Globularity: 0.0828664	Sterimol/B1: 3.55415	Sterimol/B2: 3.67414	Sterimol/B3: 3.84897
Sterimol/B4: 4.25956	Sterimol/L: 15.8346

Surface and Volume Properties
Accessible surface: 495.012	Positive charged surface: 359.365	Negative charged surface: 135.648	Volume: 251.25
Hydrophobic surface: 392.545	Hydrophilic surface: 102.467

Pharmacophoric Properties
Hydrogen bond donors: 1	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.