MMsINC Database Search


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MMsINC code: MMs03250162

Type: Neutral
Formula: C₂₅H₂₃NS

SMILES:

S(C(C)c1n(cc(c1)-c1ccccc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H23NS/c1-20(27-24-15-9-4-10-16-24)25-17-23(22-13-7-3-8-14-22)19-26(25)18-21-11-5-2-6-12-21/h2-17,19-20H,18H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0452 kcal/mol

Physical Properties
Molecular Weight: 369.532 g/mol	logS: -7.18582	SlogP: 7.4186	Reactive groups: 0

Topological Properties
Globularity: 0.110319	Sterimol/B1: 2.32014	Sterimol/B2: 3.69216	Sterimol/B3: 6.01185
Sterimol/B4: 8.23285	Sterimol/L: 17.5209

Surface and Volume Properties
Accessible surface: 644.447	Positive charged surface: 344.889	Negative charged surface: 299.558	Volume: 384.5
Hydrophobic surface: 582.666	Hydrophilic surface: 61.781

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.