MMsINC Database Search


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MMsINC code: MMs01957344

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C20H23N3O3S/c1-14-6-5-9-22-13-19(21-20(14)22)17-7-4-8-18(10-17)27(24,25)23-11-15(2)26-16(3)12-23/h4-10,13,15-16H,11-12H2,1-3H3/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9741 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -3.88731	SlogP: 3.2356	Reactive groups: 0

Topological Properties
Globularity: 0.0459412	Sterimol/B1: 2.67195	Sterimol/B2: 3.70029	Sterimol/B3: 4.1793
Sterimol/B4: 9.10314	Sterimol/L: 18.2369

Surface and Volume Properties
Accessible surface: 658.801	Positive charged surface: 393.933	Negative charged surface: 264.868	Volume: 360.875
Hydrophobic surface: 528.123	Hydrophilic surface: 130.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.