MMsINC Database Search


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MMsINC code: MMs00444215

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.0879 kcal/mol

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

Topological Properties
Globularity: 0.064211	Sterimol/B1: 2.93304	Sterimol/B2: 3.65283	Sterimol/B3: 3.74019
Sterimol/B4: 5.99948	Sterimol/L: 15.1296

Surface and Volume Properties
Accessible surface: 528.943	Positive charged surface: 317.174	Negative charged surface: 211.769	Volume: 278.625
Hydrophobic surface: 374.921	Hydrophilic surface: 154.022

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.