MMsINC Database Search


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MMsINC code: MMs00406209

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)N1CC(=O)Nc2c1cccc2)C)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C20H23N3O4S/c1-13-9-10-16(11-14(13)2)23(28(4,26)27)15(3)20(25)22-12-19(24)21-17-7-5-6-8-18(17)22/h5-11,15H,12H2,1-4H3,(H,21,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.439 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -4.81486	SlogP: 2.44324	Reactive groups: 0

Topological Properties
Globularity: 0.226813	Sterimol/B1: 3.01313	Sterimol/B2: 3.69587	Sterimol/B3: 6.53804
Sterimol/B4: 8.05087	Sterimol/L: 14.2111

Surface and Volume Properties
Accessible surface: 617.616	Positive charged surface: 339.931	Negative charged surface: 277.685	Volume: 362.875
Hydrophobic surface: 460.578	Hydrophilic surface: 157.038

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