MMsINC Database Search


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MMsINC code: MMs02988115

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S\1c2c(NC(=O)/C/1=C\c1cc(OC)ccc1)cc(cc2)C(=O)NC(C)C

InChI:

InChI=1/C20H20N2O3S/c1-12(2)21-19(23)14-7-8-17-16(11-14)22-20(24)18(26-17)10-13-5-4-6-15(9-13)25-3/h4-12H,1-3H3,(H,21,23)(H,22,24)/b18-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.437 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.3517	SlogP: 3.9187	Reactive groups: 0

Topological Properties
Globularity: 0.046977	Sterimol/B1: 2.91215	Sterimol/B2: 3.23357	Sterimol/B3: 4.74263
Sterimol/B4: 7.79108	Sterimol/L: 18.5447

Surface and Volume Properties
Accessible surface: 640.287	Positive charged surface: 400.712	Negative charged surface: 239.574	Volume: 345.75
Hydrophobic surface: 469.653	Hydrophilic surface: 170.634

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.