MMsINC Database Search


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MMsINC code: MMs03278067

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1c2cc(ccc2nc1-c1ccc(NC(=O)c2ccccc2OCC)cc1)C

InChI:

InChI=1/C23H20N2O2S/c1-3-27-20-7-5-4-6-18(20)22(26)24-17-11-9-16(10-12-17)23-25-19-13-8-15(2)14-21(19)28-23/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.706 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -7.57715	SlogP: 5.92272	Reactive groups: 0

Topological Properties
Globularity: 0.0120218	Sterimol/B1: 2.23256	Sterimol/B2: 2.41037	Sterimol/B3: 3.5856
Sterimol/B4: 8.76232	Sterimol/L: 21.2616

Surface and Volume Properties
Accessible surface: 682.778	Positive charged surface: 397.482	Negative charged surface: 285.296	Volume: 371.625
Hydrophobic surface: 604.776	Hydrophilic surface: 78.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.