MMsINC Database Search


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MMsINC code: MMs00427161

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S1CC(=O)N(Cc2occc2)C1c1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C21H19N3O3S/c25-19-14-28-21(24(19)13-18-5-3-11-27-18)16-8-6-15(7-9-16)20(26)23-12-17-4-1-2-10-22-17/h1-11,21H,12-14H2,(H,23,26)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1924 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -4.77475	SlogP: 4.0071	Reactive groups: 0

Topological Properties
Globularity: 0.0935509	Sterimol/B1: 2.53012	Sterimol/B2: 5.02509	Sterimol/B3: 5.60498
Sterimol/B4: 6.2291	Sterimol/L: 18.3759

Surface and Volume Properties
Accessible surface: 662.963	Positive charged surface: 376.906	Negative charged surface: 286.057	Volume: 365.5
Hydrophobic surface: 514.533	Hydrophilic surface: 148.43

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.