MMsINC Database Search


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MMsINC code: MMs00069046

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)-c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C17H17N3O3S/c21-24(22,20-9-11-23-12-10-20)15-6-4-14(5-7-15)16-13-19-8-2-1-3-17(19)18-16/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6189 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -3.21594	SlogP: 2.0685	Reactive groups: 0

Topological Properties
Globularity: 0.0424623	Sterimol/B1: 2.79647	Sterimol/B2: 3.22479	Sterimol/B3: 4.62094
Sterimol/B4: 4.66319	Sterimol/L: 17.3961

Surface and Volume Properties
Accessible surface: 572.675	Positive charged surface: 341.366	Negative charged surface: 231.309	Volume: 307.375
Hydrophobic surface: 476.083	Hydrophilic surface: 96.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.