MMsINC Database Search


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MMsINC code: MMs00957131

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

S(C)c1ccc(cc1)-c1nc2n(C=CC=C2C)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C23H21N3O2S/c1-15-4-3-11-26-22(15)25-21(16-5-8-18(29-2)9-6-16)23(26)24-17-7-10-19-20(14-17)28-13-12-27-19/h3-11,14,24H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.856 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -6.23043	SlogP: 5.6744	Reactive groups: 0

Topological Properties
Globularity: 0.0710797	Sterimol/B1: 2.9058	Sterimol/B2: 3.69826	Sterimol/B3: 4.4978
Sterimol/B4: 12.097	Sterimol/L: 15.4888

Surface and Volume Properties
Accessible surface: 672.615	Positive charged surface: 413.742	Negative charged surface: 258.873	Volume: 381.5
Hydrophobic surface: 587.641	Hydrophilic surface: 84.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.