MMsINC Database Search


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MMsINC code: MMs01027205

Type: Neutral
Formula: C₂₃H₂₀N₂OS

SMILES:

S(c1c2c([nH]c1C(=O)NCc1ccccc1)cc(cc2)C)c1ccccc1

InChI:

InChI=1/C23H20N2OS/c1-16-12-13-19-20(14-16)25-21(22(19)27-18-10-6-3-7-11-18)23(26)24-15-17-8-4-2-5-9-17/h2-14,25H,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8231 kcal/mol

Physical Properties
Molecular Weight: 372.492 g/mol	logS: -7.06091	SlogP: 5.82392	Reactive groups: 0

Topological Properties
Globularity: 0.100902	Sterimol/B1: 2.24993	Sterimol/B2: 3.46463	Sterimol/B3: 4.96852
Sterimol/B4: 11.8307	Sterimol/L: 15.8977

Surface and Volume Properties
Accessible surface: 664.69	Positive charged surface: 362.471	Negative charged surface: 299.715	Volume: 365
Hydrophobic surface: 607.424	Hydrophilic surface: 57.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.