MMsINC Database Search


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MMsINC code: MMs00986632

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C(C)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C21H23N3O3S/c1-15(2)16-9-11-18(12-10-16)23-20(25)14-24(3)28(26,27)19-8-4-6-17-7-5-13-22-21(17)19/h4-13,15H,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.504 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -5.38777	SlogP: 3.6174	Reactive groups: 0

Topological Properties
Globularity: 0.137646	Sterimol/B1: 2.40473	Sterimol/B2: 4.40924	Sterimol/B3: 5.41549
Sterimol/B4: 6.36487	Sterimol/L: 15.5592

Surface and Volume Properties
Accessible surface: 585.072	Positive charged surface: 383.255	Negative charged surface: 197.758	Volume: 369.875
Hydrophobic surface: 458.188	Hydrophilic surface: 126.884

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.