MMsINC Database Search


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MMsINC code: MMs00519586

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1oc2c(n1)cccc2)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7043 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -4.40078	SlogP: 2.3387	Reactive groups: 0

Topological Properties
Globularity: 0.0358425	Sterimol/B1: 2.097	Sterimol/B2: 3.69514	Sterimol/B3: 4.02367
Sterimol/B4: 5.19574	Sterimol/L: 18.3449

Surface and Volume Properties
Accessible surface: 571.854	Positive charged surface: 341.404	Negative charged surface: 230.45	Volume: 307.625
Hydrophobic surface: 468.043	Hydrophilic surface: 103.811

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

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Ions/Tautomers related molecules: no related molecules available.