MMsINC Database Search


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MMsINC code: MMs00044484

Type: Neutral
Formula: C₁₄H₁₇N₃O₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)-c1nc(on1)C1CCNCC1

InChI:

InChI=1/C14H17N3O3S/c1-21(18,19)12-4-2-10(3-5-12)13-16-14(20-17-13)11-6-8-15-9-7-11/h2-5,11,15H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9433 kcal/mol

Physical Properties
Molecular Weight: 307.374 g/mol	logS: -3.55333	SlogP: 1.6071	Reactive groups: 0

Topological Properties
Globularity: 0.0528911	Sterimol/B1: 2.59444	Sterimol/B2: 2.61678	Sterimol/B3: 4.44337
Sterimol/B4: 4.6877	Sterimol/L: 17.3948

Surface and Volume Properties
Accessible surface: 533.954	Positive charged surface: 329.971	Negative charged surface: 203.982	Volume: 273.375
Hydrophobic surface: 392.516	Hydrophilic surface: 141.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00044485
APOLLO-ZINC00154384