MMsINC Database Search


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MMsINC code: MMs01984670

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S=C1NC(C(C(OC)=O)=C(N1C)C)c1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C21H22N2O3S/c1-14-18(20(24)25-3)19(22-21(27)23(14)2)16-9-11-17(12-10-16)26-13-15-7-5-4-6-8-15/h4-12,19H,13H2,1-3H3,(H,22,27)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8342 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.68343	SlogP: 3.9355	Reactive groups: 0

Topological Properties
Globularity: 0.0874539	Sterimol/B1: 2.25521	Sterimol/B2: 5.61557	Sterimol/B3: 5.64136
Sterimol/B4: 6.4911	Sterimol/L: 18.1468

Surface and Volume Properties
Accessible surface: 649.86	Positive charged surface: 409.386	Negative charged surface: 240.473	Volume: 363.5
Hydrophobic surface: 533.691	Hydrophilic surface: 116.169

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

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.