MMsINC Database Search


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MMsINC code: MMs00915553

Type: Neutral
Formula: C₂₃H₂₁N₃O₃S

SMILES:

S(C(C(OC)=O)C)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1OC

InChI:

InChI=1/C23H21N3O3S/c1-15(23(27)29-3)30-22-20-17(16-9-5-4-6-10-16)13-26(21(20)24-14-25-22)18-11-7-8-12-19(18)28-2/h4-15H,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.557 kcal/mol

Physical Properties
Molecular Weight: 419.505 g/mol	logS: -8.07737	SlogP: 4.7497	Reactive groups: 0

Topological Properties
Globularity: 0.0874781	Sterimol/B1: 2.51826	Sterimol/B2: 3.72621	Sterimol/B3: 4.66804
Sterimol/B4: 9.6933	Sterimol/L: 18.5288

Surface and Volume Properties
Accessible surface: 693.098	Positive charged surface: 473.489	Negative charged surface: 214.265	Volume: 396.125
Hydrophobic surface: 580.246	Hydrophilic surface: 112.852

Pharmacophoric Properties
Hydrogen bond donors: 0	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.