MMsINC Database Search


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MMsINC code: MMs02730847

Type: Neutral
Formula: C₂₅H₂₀N₂S

SMILES:

S1c2c(cccc2)C(c2c1cccc2)C(Cc1ncccc1)c1ncccc1

InChI:

InChI=1/C25H20N2S/c1-3-13-23-19(10-1)25(20-11-2-4-14-24(20)28-23)21(22-12-6-8-16-27-22)17-18-9-5-7-15-26-18/h1-16,21,25H,17H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.036 kcal/mol

Physical Properties
Molecular Weight: 380.515 g/mol	logS: -4.98928	SlogP: 6.09957	Reactive groups: 0

Topological Properties
Globularity: 0.25145	Sterimol/B1: 2.89638	Sterimol/B2: 3.73001	Sterimol/B3: 5.09958
Sterimol/B4: 9.90896	Sterimol/L: 12.9151

Surface and Volume Properties
Accessible surface: 606.311	Positive charged surface: 361.482	Negative charged surface: 244.829	Volume: 376
Hydrophobic surface: 562.96	Hydrophilic surface: 43.351

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

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Ions/Tautomers related molecules: no related molecules available.