MMsINC Database Search


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MMsINC code: MMs01119986

Type: Neutral
Formula: C₁₄H₁₅NO₃S₂

SMILES:

S1\C(=C/c2cc(OC)c(OC)cc2)\C(=O)N(CC)C1=S

InChI:

InChI=1/C14H15NO3S2/c1-4-15-13(16)12(20-14(15)19)8-9-5-6-10(17-2)11(7-9)18-3/h5-8H,4H2,1-3H3/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5579 kcal/mol

Physical Properties
Molecular Weight: 309.41 g/mol	logS: -4.66592	SlogP: 2.9249	Reactive groups: 0

Topological Properties
Globularity: 0.0763228	Sterimol/B1: 3.17559	Sterimol/B2: 3.62241	Sterimol/B3: 3.87696
Sterimol/B4: 6.53927	Sterimol/L: 15.553

Surface and Volume Properties
Accessible surface: 511.848	Positive charged surface: 309.407	Negative charged surface: 202.441	Volume: 277.625
Hydrophobic surface: 344.286	Hydrophilic surface: 167.562

Pharmacophoric Properties
Hydrogen bond donors: 0	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.