MMsINC Database Search


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MMsINC code: MMs00423200

Type: Neutral
Formula: C₂₀H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N(CCCC(=O)N1CC(=O)Nc2c1cccc2)c1ccc(cc1)C)C

InChI:

InChI=1/C20H23N3O4S/c1-15-9-11-16(12-10-15)23(28(2,26)27)13-5-8-20(25)22-14-19(24)21-17-6-3-4-7-18(17)22/h3-4,6-7,9-12H,5,8,13-14H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.102 kcal/mol

Physical Properties
Molecular Weight: 401.487 g/mol	logS: -4.09742	SlogP: 2.52652	Reactive groups: 0

Topological Properties
Globularity: 0.0622837	Sterimol/B1: 2.13985	Sterimol/B2: 3.2588	Sterimol/B3: 4.91397
Sterimol/B4: 9.20867	Sterimol/L: 17.6709

Surface and Volume Properties
Accessible surface: 653.121	Positive charged surface: 374.965	Negative charged surface: 278.156	Volume: 366.125
Hydrophobic surface: 496.37	Hydrophilic surface: 156.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.