MMsINC Database Search


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MMsINC code: MMs00134366

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(CC(OC1CCCCC1)=O)c1oc(nn1)-c1cccnc1

InChI:

InChI=1/C15H17N3O3S/c19-13(20-12-6-2-1-3-7-12)10-22-15-18-17-14(21-15)11-5-4-8-16-9-11/h4-5,8-9,12H,1-3,6-7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3192 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -5.59622	SlogP: 3.0996	Reactive groups: 1

Topological Properties
Globularity: 0.0205435	Sterimol/B1: 2.62835	Sterimol/B2: 2.87796	Sterimol/B3: 3.60535
Sterimol/B4: 4.31899	Sterimol/L: 20.6487

Surface and Volume Properties
Accessible surface: 576.945	Positive charged surface: 381.533	Negative charged surface: 195.412	Volume: 290.375
Hydrophobic surface: 424.782	Hydrophilic surface: 152.163

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.