MMsINC Database Search


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MMsINC code: MMs00132363

Type: Neutral
Formula: C₁₅H₁₉N₃O₃S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCO)NC

InChI:

InChI=1/C15H19N3O3S/c1-16-15(22)18(5-6-19)9-11-7-10-3-4-12(21-2)8-13(10)17-14(11)20/h3-4,7-8,19H,5-6,9H2,1-2H3,(H,16,22)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1371 kcal/mol

Physical Properties
Molecular Weight: 321.401 g/mol	logS: -3.434	SlogP: 0.8293	Reactive groups: 0

Topological Properties
Globularity: 0.0717532	Sterimol/B1: 2.38609	Sterimol/B2: 2.39442	Sterimol/B3: 4.89954
Sterimol/B4: 7.02665	Sterimol/L: 16.3231

Surface and Volume Properties
Accessible surface: 543.296	Positive charged surface: 411.578	Negative charged surface: 131.718	Volume: 296.25
Hydrophobic surface: 381.419	Hydrophilic surface: 161.877

Pharmacophoric Properties
Hydrogen bond donors: 3	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.