MMsINC Database Search


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MMsINC code: MMs00132759

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

S(CC(=O)Nc1cc2OCCOc2cc1)c1nc(ccn1)C

InChI:

InChI=1/C15H15N3O3S/c1-10-4-5-16-15(17-10)22-9-14(19)18-11-2-3-12-13(8-11)21-7-6-20-12/h2-5,8H,6-7,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6805 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -4.4703	SlogP: 2.28702	Reactive groups: 0

Topological Properties
Globularity: 0.0164645	Sterimol/B1: 2.81112	Sterimol/B2: 3.16455	Sterimol/B3: 3.39507
Sterimol/B4: 5.21449	Sterimol/L: 19.5646

Surface and Volume Properties
Accessible surface: 566.952	Positive charged surface: 391.092	Negative charged surface: 175.86	Volume: 285.25
Hydrophobic surface: 439.473	Hydrophilic surface: 127.479

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: no related molecules available.