MMsINC Database Search


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MMsINC code: MMs03430744

Type: Neutral
Formula: C₁₄H₂₀N₂O₃S₂

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCCS)c1ccc(cc1)C

InChI:

InChI=1/C14H20N2O3S2/c1-11-4-6-12(7-5-11)21(18,19)16-9-2-3-13(16)14(17)15-8-10-20/h4-7,13,20H,2-3,8-10H2,1H3,(H,15,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7065 kcal/mol

Physical Properties
Molecular Weight: 328.457 g/mol	logS: -3.48577	SlogP: 1.19412	Reactive groups: 1

Topological Properties
Globularity: 0.100866	Sterimol/B1: 2.74843	Sterimol/B2: 3.15361	Sterimol/B3: 5.20077
Sterimol/B4: 8.31093	Sterimol/L: 15.5019

Surface and Volume Properties
Accessible surface: 569.348	Positive charged surface: 349.116	Negative charged surface: 220.232	Volume: 298.375
Hydrophobic surface: 440.258	Hydrophilic surface: 129.09

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.