MMsINC Database Search


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MMsINC code: MMs00262531

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)Nc1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7158 kcal/mol

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

Topological Properties
Globularity: 0.0666324	Sterimol/B1: 3.566	Sterimol/B2: 4.66747	Sterimol/B3: 4.78086
Sterimol/B4: 7.94726	Sterimol/L: 16.51

Surface and Volume Properties
Accessible surface: 651.326	Positive charged surface: 352.12	Negative charged surface: 299.206	Volume: 347.5
Hydrophobic surface: 522.927	Hydrophilic surface: 128.399

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.