MMsINC Database Search


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MMsINC code: MMs01983455

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)\C=C\c2occc2)cc1

InChI:

InChI=1/C21H20N2O4S/c1-23(16-17-6-3-2-4-7-17)28(25,26)20-12-9-18(10-13-20)22-21(24)14-11-19-8-5-15-27-19/h2-15H,16H2,1H3,(H,22,24)/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4516 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.29372	SlogP: 4.0186	Reactive groups: 0

Topological Properties
Globularity: 0.0288182	Sterimol/B1: 1.97115	Sterimol/B2: 3.79817	Sterimol/B3: 3.93081
Sterimol/B4: 6.27057	Sterimol/L: 22.8003

Surface and Volume Properties
Accessible surface: 667.419	Positive charged surface: 361.454	Negative charged surface: 305.965	Volume: 369
Hydrophobic surface: 564.378	Hydrophilic surface: 103.041

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.