MMsINC Database Search


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MMsINC code: MMs00432742

Type: Neutral
Formula: C₂₁H₁₅NO₂S₂

SMILES:

S1\C(=C/c2oc(cc2)-c2ccccc2)\C(=O)N(Cc2ccccc2)C1=S

InChI:

InChI=1/C21H15NO2S2/c23-20-19(26-21(25)22(20)14-15-7-3-1-4-8-15)13-17-11-12-18(24-17)16-9-5-2-6-10-16/h1-13H,14H2/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7913 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -8.1526	SlogP: 5.6144	Reactive groups: 0

Topological Properties
Globularity: 0.107848	Sterimol/B1: 2.32241	Sterimol/B2: 3.11913	Sterimol/B3: 6.09499
Sterimol/B4: 8.05015	Sterimol/L: 15.588

Surface and Volume Properties
Accessible surface: 599.59	Positive charged surface: 281.359	Negative charged surface: 318.231	Volume: 347.5
Hydrophobic surface: 471.456	Hydrophilic surface: 128.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.