MMsINC Database Search


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MMsINC code: MMs00247133

Type: Neutral
Formula: C₁₇H₁₉N₅O₂S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1CCC)-c1ncccc1

InChI:

InChI=1/C17H19N5O2S/c1-2-9-22-16(14-7-3-4-8-18-14)20-21-17(22)25-12-15(23)19-11-13-6-5-10-24-13/h3-8,10H,2,9,11-12H2,1H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9506 kcal/mol

Physical Properties
Molecular Weight: 357.438 g/mol	logS: -5.11787	SlogP: 3.2844	Reactive groups: 0

Topological Properties
Globularity: 0.0211136	Sterimol/B1: 2.08295	Sterimol/B2: 3.02161	Sterimol/B3: 3.76197
Sterimol/B4: 8.82093	Sterimol/L: 20.1979

Surface and Volume Properties
Accessible surface: 639.35	Positive charged surface: 382.646	Negative charged surface: 256.704	Volume: 334.5
Hydrophobic surface: 477.081	Hydrophilic surface: 162.269

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.