MMsINC Database Search


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MMsINC code: MMs00642175

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

S=C1NC(C(C(OC)=O)=C(N1C)C)c1ccc(OC(=O)c2ccccc2)cc1

InChI:

InChI=1/C21H20N2O4S/c1-13-17(20(25)26-3)18(22-21(28)23(13)2)14-9-11-16(12-10-14)27-19(24)15-7-5-4-6-8-15/h4-12,18H,1-3H3,(H,22,28)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.856 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.97921	SlogP: 3.3093	Reactive groups: 0

Topological Properties
Globularity: 0.0778611	Sterimol/B1: 2.22993	Sterimol/B2: 4.76668	Sterimol/B3: 5.6573
Sterimol/B4: 6.93831	Sterimol/L: 18.5083

Surface and Volume Properties
Accessible surface: 642.805	Positive charged surface: 393.599	Negative charged surface: 249.206	Volume: 365.5
Hydrophobic surface: 508.621	Hydrophilic surface: 134.184

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.