MMsINC Database Search


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MMsINC code: MMs01957349

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CC(OC(C1)C)C)c1cc(ccc1)-c1nc2n(C=C(C=C2)C)c1

InChI:

InChI=1/C20H23N3O3S/c1-14-7-8-20-21-19(13-22(20)10-14)17-5-4-6-18(9-17)27(24,25)23-11-15(2)26-16(3)12-23/h4-10,13,15-16H,11-12H2,1-3H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9753 kcal/mol

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

Topological Properties
Globularity: 0.0337846	Sterimol/B1: 2.87746	Sterimol/B2: 4.41693	Sterimol/B3: 4.51223
Sterimol/B4: 7.01159	Sterimol/L: 18.7416

Surface and Volume Properties
Accessible surface: 640.538	Positive charged surface: 384.129	Negative charged surface: 256.409	Volume: 358.375
Hydrophobic surface: 512.973	Hydrophilic surface: 127.565

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.