MMsINC Database Search


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MMsINC code: MMs01116732

Type: Neutral
Formula: C₁₇H₂₁N₅O₃S

SMILES:

S(CC(=O)N\N=C\c1oc(N2CCOCC2)cc1)c1nc(cc(n1)C)C

InChI:

InChI=1/C17H21N5O3S/c1-12-9-13(2)20-17(19-12)26-11-15(23)21-18-10-14-3-4-16(25-14)22-5-7-24-8-6-22/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,23)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.851 kcal/mol

Physical Properties
Molecular Weight: 375.453 g/mol	logS: -4.99909	SlogP: 1.76544	Reactive groups: 0

Topological Properties
Globularity: 0.00985235	Sterimol/B1: 3.03042	Sterimol/B2: 3.06564	Sterimol/B3: 3.08165
Sterimol/B4: 7.27313	Sterimol/L: 21.2391

Surface and Volume Properties
Accessible surface: 686.21	Positive charged surface: 481.227	Negative charged surface: 204.983	Volume: 348
Hydrophobic surface: 502.341	Hydrophilic surface: 183.869

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.