MMsINC Database Search


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MMsINC code: MMs00140358

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ncccn1

InChI:

InChI=1/C15H15N3O3S/c1-2-21-14(20)11-4-6-12(7-5-11)18-13(19)10-22-15-16-8-3-9-17-15/h3-9H,2,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0465 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -4.61625	SlogP: 2.3841	Reactive groups: 0

Topological Properties
Globularity: 0.00971002	Sterimol/B1: 2.46632	Sterimol/B2: 2.91675	Sterimol/B3: 2.99344
Sterimol/B4: 4.73282	Sterimol/L: 21.1529

Surface and Volume Properties
Accessible surface: 587.268	Positive charged surface: 388.841	Negative charged surface: 198.428	Volume: 288.875
Hydrophobic surface: 415.18	Hydrophilic surface: 172.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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.