MMsINC Database Search


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MMsINC code: MMs00229778

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S=C1NC(C(C(OCC)=O)=C(N1)C)c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C20H20N2O3S/c1-3-24-19(23)17-13(2)21-20(26)22-18(17)14-8-7-11-16(12-14)25-15-9-5-4-6-10-15/h4-12,18H,3H2,1-2H3,(H2,21,22,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7788 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.84412	SlogP: 3.9303	Reactive groups: 0

Topological Properties
Globularity: 0.101644	Sterimol/B1: 2.55616	Sterimol/B2: 3.16511	Sterimol/B3: 4.99024
Sterimol/B4: 10.2636	Sterimol/L: 15.7984

Surface and Volume Properties
Accessible surface: 604.007	Positive charged surface: 345.563	Negative charged surface: 258.445	Volume: 348.5
Hydrophobic surface: 449.087	Hydrophilic surface: 154.92

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