MMsINC Database Search


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MMsINC code: MMs02887379

Type: Neutral
Formula: C₂₃H₁₆N₂OS₂

SMILES:

S1\C(=C\c2c3c(n(c2)C)cccc3)\C(=O)N(c2cc3c(cc2)cccc3)C1=S

InChI:

InChI=1/C23H16N2OS2/c1-24-14-17(19-8-4-5-9-20(19)24)13-21-22(26)25(23(27)28-21)18-11-10-15-6-2-3-7-16(15)12-18/h2-14H,1H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.811 kcal/mol

Physical Properties
Molecular Weight: 400.526 g/mol	logS: -8.1236	SlogP: 6.0965	Reactive groups: 0

Topological Properties
Globularity: 0.126966	Sterimol/B1: 2.08236	Sterimol/B2: 2.48541	Sterimol/B3: 6.18903
Sterimol/B4: 8.97884	Sterimol/L: 16.7367

Surface and Volume Properties
Accessible surface: 649.861	Positive charged surface: 315.942	Negative charged surface: 317.673	Volume: 368.125
Hydrophobic surface: 515	Hydrophilic surface: 134.861

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: 0

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Ions/Tautomers related molecules: no related molecules available.