MMsINC Database Search


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MMsINC code: MMs00899505

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

S(Cc1ccccc1C)Cc1oc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C20H20N2O2S/c1-15-5-2-3-7-17(15)13-25-14-18-8-9-19(24-18)20(23)22-12-16-6-4-10-21-11-16/h2-11H,12-14H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6799 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.15252	SlogP: 5.14562	Reactive groups: 0

Topological Properties
Globularity: 0.0566275	Sterimol/B1: 2.77157	Sterimol/B2: 3.30986	Sterimol/B3: 4.27694
Sterimol/B4: 8.44926	Sterimol/L: 17.1606

Surface and Volume Properties
Accessible surface: 661.319	Positive charged surface: 417.686	Negative charged surface: 243.633	Volume: 344.875
Hydrophobic surface: 546.647	Hydrophilic surface: 114.672

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

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Ions/Tautomers related molecules: no related molecules available.