MMsINC Database Search


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MMsINC code: MMs02717265

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

s1c(CC)c(nc1NC(=O)c1ccccc1OC)-c1ccc(OC)cc1

InChI:

InChI=1/C20H20N2O3S/c1-4-17-18(13-9-11-14(24-2)12-10-13)21-20(26-17)22-19(23)15-7-5-6-8-16(15)25-3/h5-12H,4H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.778 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.83734	SlogP: 4.64197	Reactive groups: 0

Topological Properties
Globularity: 0.0313717	Sterimol/B1: 2.19359	Sterimol/B2: 2.22579	Sterimol/B3: 4.20707
Sterimol/B4: 8.86828	Sterimol/L: 18.1139

Surface and Volume Properties
Accessible surface: 640.196	Positive charged surface: 430.174	Negative charged surface: 210.022	Volume: 351.5
Hydrophobic surface: 553.937	Hydrophilic surface: 86.259

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.