MMsINC Database Search


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MMsINC code: MMs02151758

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

s1c(cc(C(OCC)=O)c1NC(=O)Nc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C21H20N2O3S/c1-3-26-20(24)17-13-18(15-7-5-4-6-8-15)27-19(17)23-21(25)22-16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3,(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8921 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -6.7951	SlogP: 5.54422	Reactive groups: 0

Topological Properties
Globularity: 0.0114426	Sterimol/B1: 2.55879	Sterimol/B2: 2.72929	Sterimol/B3: 2.76637
Sterimol/B4: 11.8536	Sterimol/L: 17.9372

Surface and Volume Properties
Accessible surface: 674.471	Positive charged surface: 393.657	Negative charged surface: 280.815	Volume: 358.5
Hydrophobic surface: 569.68	Hydrophilic surface: 104.791

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