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CHEMDIV-ZINC01220239

MMsINC code: MMs00864511

Type: Ionized
Formula: C₂₃H₁₉N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)c1ccc(cc1)C#Cc1ccccc1

InChI:

InChI=1/C23H20N2O3S/c24-29(27,28)22-14-10-20(11-15-22)16-17-25-23(26)21-12-8-19(9-13-21)7-6-18-4-2-1-3-5-18/h1-5,8-15H,16-17H2,(H3,24,25,26,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8212 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.482 g/mol	logS: -6.28108	SlogP: 3.03048	Reactive groups: 0

Topological Properties
Globularity: 0.0194756	Sterimol/B1: 3.42139	Sterimol/B2: 3.59025	Sterimol/B3: 3.659
Sterimol/B4: 5.2315	Sterimol/L: 25.2729

Surface and Volume Properties
Accessible surface: 735.863	Positive charged surface: 361.867	Negative charged surface: 373.996	Volume: 382.5
Hydrophobic surface: 584.106	Hydrophilic surface: 151.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00864510
CHEMDIV-ZINC01220239