MMsINC Database Search


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MMsINC code: MMs01389983

Type: Neutral
Formula: C₁₇H₁₉N₅O₂S

SMILES:

S=C(NCc1cc2OCOc2cc1)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H19N5O2S/c25-17(20-11-13-2-3-14-15(10-13)24-12-23-14)22-8-6-21(7-9-22)16-18-4-1-5-19-16/h1-5,10H,6-9,11-12H2,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.486 kcal/mol

Physical Properties
Molecular Weight: 357.438 g/mol	logS: -4.05011	SlogP: 1.6684	Reactive groups: 0

Topological Properties
Globularity: 0.0586631	Sterimol/B1: 2.98405	Sterimol/B2: 3.21765	Sterimol/B3: 4.00459
Sterimol/B4: 8.06631	Sterimol/L: 17.6032

Surface and Volume Properties
Accessible surface: 611.763	Positive charged surface: 444.453	Negative charged surface: 167.31	Volume: 325
Hydrophobic surface: 453.939	Hydrophilic surface: 157.824

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.