MMsINC Database Search


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MMsINC code: MMs01375512

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S

SMILES:

S=C(NC(=O)c1ccccc1)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C18H18N2O3S/c1-23-17(22)15(12-13-8-4-2-5-9-13)19-18(24)20-16(21)14-10-6-3-7-11-14/h2-11,15H,12H2,1H3,(H2,19,20,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.93 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -5.23204	SlogP: 2.07517	Reactive groups: 0

Topological Properties
Globularity: 0.0914968	Sterimol/B1: 2.09769	Sterimol/B2: 3.51753	Sterimol/B3: 4.53844
Sterimol/B4: 10.8414	Sterimol/L: 15.3502

Surface and Volume Properties
Accessible surface: 613.562	Positive charged surface: 347.281	Negative charged surface: 266.281	Volume: 322.375
Hydrophobic surface: 491.373	Hydrophilic surface: 122.189

Pharmacophoric Properties
Hydrogen bond donors: 2	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.