MMsINC Database Search


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MMsINC code: MMs01603000

Type: Neutral
Formula: C₂₂H₁₄N₂OS₂

SMILES:

s1c2c(nc1C(=Cc1ccc(O)cc1)c1sc3c(n1)cccc3)cccc2

InChI:

InChI=1/C22H14N2OS2/c25-15-11-9-14(10-12-15)13-16(21-23-17-5-1-3-7-19(17)26-21)22-24-18-6-2-4-8-20(18)27-22/h1-13,25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.709 kcal/mol

Physical Properties
Molecular Weight: 386.499 g/mol	logS: -6.08156	SlogP: 6.01779	Reactive groups: 0

Topological Properties
Globularity: 0.0261724	Sterimol/B1: 2.69947	Sterimol/B2: 3.59902	Sterimol/B3: 3.7915
Sterimol/B4: 8.39745	Sterimol/L: 16.2242

Surface and Volume Properties
Accessible surface: 600.021	Positive charged surface: 322.576	Negative charged surface: 277.445	Volume: 349.625
Hydrophobic surface: 515.884	Hydrophilic surface: 84.137

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.