MMsINC Database Search


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MMsINC code: MMs00262529

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C20H20N2O3S/c1-13-6-5-7-14(12-13)21-18(23)17(10-11-26-2)22-19(24)15-8-3-4-9-16(15)20(22)25/h3-9,12,17H,10-11H2,1-2H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.632 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.59873	SlogP: 3.35142	Reactive groups: 0

Topological Properties
Globularity: 0.0713894	Sterimol/B1: 3.35633	Sterimol/B2: 4.95619	Sterimol/B3: 5.69228
Sterimol/B4: 6.80796	Sterimol/L: 16.865

Surface and Volume Properties
Accessible surface: 636.376	Positive charged surface: 348.309	Negative charged surface: 288.067	Volume: 348
Hydrophobic surface: 510.402	Hydrophilic surface: 125.974

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.