MMsINC Database Search


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MMsINC code: MMs01643942

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S₂

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)C(=S)N(C)C

InChI:

InChI=1/C13H16N2O3S2/c1-15(2)13(19)20-8-12(16)14-9-3-4-10-11(7-9)18-6-5-17-10/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5946 kcal/mol

Physical Properties
Molecular Weight: 312.414 g/mol	logS: -4.42289	SlogP: 1.976	Reactive groups: 0

Topological Properties
Globularity: 0.0216018	Sterimol/B1: 2.95502	Sterimol/B2: 3.35603	Sterimol/B3: 3.7264
Sterimol/B4: 4.81098	Sterimol/L: 18.4351

Surface and Volume Properties
Accessible surface: 546.564	Positive charged surface: 389.199	Negative charged surface: 157.364	Volume: 276.125
Hydrophobic surface: 402.125	Hydrophilic surface: 144.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.