MMsINC Database Search


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MMsINC code: MMs00444216

Type: Neutral
Formula: C₁₂H₂₀N₂O₃S₂

SMILES:

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

InChI:

InChI=1/C12H20N2O3S2/c1-5-9(3)13-12(15)11-7-10(8-18-11)19(16,17)14(4)6-2/h7-9H,5-6H2,1-4H3,(H,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.1037 kcal/mol

Physical Properties
Molecular Weight: 304.435 g/mol	logS: -2.43464	SlogP: 1.9168	Reactive groups: 0

Topological Properties
Globularity: 0.106129	Sterimol/B1: 2.30179	Sterimol/B2: 2.81812	Sterimol/B3: 4.70765
Sterimol/B4: 6.05792	Sterimol/L: 14.9093

Surface and Volume Properties
Accessible surface: 526.245	Positive charged surface: 317.728	Negative charged surface: 208.517	Volume: 279.5
Hydrophobic surface: 372.421	Hydrophilic surface: 153.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.