MMsINC Database Search


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MMsINC code: MMs02364639

Type: Neutral
Formula: C₁₃H₁₉NO₃S₂

SMILES:

S(=O)(=O)(NCCCC)c1ccc(cc1)C(=S)OCC

InChI:

InChI=1/C13H19NO3S2/c1-3-5-10-14-19(15,16)12-8-6-11(7-9-12)13(18)17-4-2/h6-9,14H,3-5,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.5274 kcal/mol

Physical Properties
Molecular Weight: 301.431 g/mol	logS: -4.22928	SlogP: 2.477	Reactive groups: 0

Topological Properties
Globularity: 0.058371	Sterimol/B1: 2.52628	Sterimol/B2: 2.77237	Sterimol/B3: 4.39421
Sterimol/B4: 8.14695	Sterimol/L: 16.0535

Surface and Volume Properties
Accessible surface: 564.531	Positive charged surface: 334.158	Negative charged surface: 230.373	Volume: 281.5
Hydrophobic surface: 370.129	Hydrophilic surface: 194.402

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.