MMsINC Database Search


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MMsINC code: MMs00968647

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccc(OC)cc1)CC(=O)NCc1ncccc1

InChI:

InChI=1/C20H21N3O4S/c1-14-18(23-20(27-14)15-6-8-17(26-2)9-7-15)12-28(25)13-19(24)22-11-16-5-3-4-10-21-16/h3-10H,11-13H2,1-2H3,(H,22,24)/t28-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8109 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -4.47122	SlogP: 3.15152	Reactive groups: 0

Topological Properties
Globularity: 0.0200767	Sterimol/B1: 2.07784	Sterimol/B2: 3.39078	Sterimol/B3: 3.52988
Sterimol/B4: 8.77069	Sterimol/L: 23.1485

Surface and Volume Properties
Accessible surface: 713.944	Positive charged surface: 483.255	Negative charged surface: 230.689	Volume: 370.125
Hydrophobic surface: 583.591	Hydrophilic surface: 130.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.