MMsINC Database Search


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MMsINC code: MMs03249492

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.374 kcal/mol

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

Topological Properties
Globularity: 0.227029	Sterimol/B1: 2.30064	Sterimol/B2: 5.33203	Sterimol/B3: 6.61337
Sterimol/B4: 7.78375	Sterimol/L: 14.196

Surface and Volume Properties
Accessible surface: 638.712	Positive charged surface: 341.841	Negative charged surface: 296.872	Volume: 383.625
Hydrophobic surface: 583.052	Hydrophilic surface: 55.66

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.