MMsINC Database Search


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MMsINC code: MMs00660538

Type: Neutral
Formula: C₁₅H₁₃NO₂S₂

SMILES:

S1\C(=C/C2=Cc3c(OC2C)cccc3)\C(=O)N(C)C1=S

InChI:

InChI=1/C15H13NO2S2/c1-9-11(7-10-5-3-4-6-12(10)18-9)8-13-14(17)16(2)15(19)20-13/h3-9H,1-2H3/b13-8-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.11 kcal/mol

Physical Properties
Molecular Weight: 303.406 g/mol	logS: -5.27979	SlogP: 3.2249	Reactive groups: 0

Topological Properties
Globularity: 0.0314469	Sterimol/B1: 2.04163	Sterimol/B2: 3.53232	Sterimol/B3: 3.90085
Sterimol/B4: 5.47104	Sterimol/L: 15.4209

Surface and Volume Properties
Accessible surface: 498.459	Positive charged surface: 265.534	Negative charged surface: 232.924	Volume: 269.5
Hydrophobic surface: 337.597	Hydrophilic surface: 160.862

Pharmacophoric Properties
Hydrogen bond donors: 0	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.