MMsINC Database Search


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MMsINC code: MMs01348187

Type: Neutral
Formula: C₂₂H₂₃NO₄S

SMILES:

S(CCC(N1C(=O)c2c(cccc2)C1=O)C(Oc1c(C)c(ccc1C)C)=O)C

InChI:

InChI=1/C22H23NO4S/c1-13-9-10-14(2)19(15(13)3)27-22(26)18(11-12-28-4)23-20(24)16-7-5-6-8-17(16)21(23)25/h5-10,18H,11-12H2,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7881 kcal/mol

Physical Properties
Molecular Weight: 397.495 g/mol	logS: -6.06374	SlogP: 3.93516	Reactive groups: 0

Topological Properties
Globularity: 0.167501	Sterimol/B1: 3.16299	Sterimol/B2: 4.49372	Sterimol/B3: 5.57253
Sterimol/B4: 8.27486	Sterimol/L: 15.1102

Surface and Volume Properties
Accessible surface: 666.63	Positive charged surface: 361.967	Negative charged surface: 304.664	Volume: 379.25
Hydrophobic surface: 556.34	Hydrophilic surface: 110.29

Pharmacophoric Properties
Hydrogen bond donors: 0	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.