MMsINC Database Search


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MMsINC code: MMs00444248

Type: Neutral
Formula: C₁₂H₂₀N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N(CC)CC)cc1C(=O)NC(C)C

InChI:

InChI=1/C12H20N2O3S2/c1-5-14(6-2)19(16,17)10-7-11(18-8-10)12(15)13-9(3)4/h7-9H,5-6H2,1-4H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.1988 kcal/mol

Physical Properties
Molecular Weight: 304.435 g/mol	logS: -2.56008	SlogP: 1.9168	Reactive groups: 0

Topological Properties
Globularity: 0.0780311	Sterimol/B1: 2.40852	Sterimol/B2: 2.51841	Sterimol/B3: 5.26183
Sterimol/B4: 6.41861	Sterimol/L: 15.2239

Surface and Volume Properties
Accessible surface: 531.574	Positive charged surface: 307.908	Negative charged surface: 223.667	Volume: 280
Hydrophobic surface: 355.74	Hydrophilic surface: 175.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.