MMsINC Database Search


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MMsINC code: MMs01997095

Type: Neutral
Formula: C₁₇H₁₈FN₅S₂

SMILES:

S(C(CC)C)c1nnc(n1-c1ccc(F)cc1)CSc1ncccn1

InChI:

InChI=1/C17H18FN5S2/c1-3-12(2)25-17-22-21-15(11-24-16-19-9-4-10-20-16)23(17)14-7-5-13(18)6-8-14/h4-10,12H,3,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5875 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -6.60128	SlogP: 4.6457	Reactive groups: 0

Topological Properties
Globularity: 0.0692286	Sterimol/B1: 2.90552	Sterimol/B2: 4.65546	Sterimol/B3: 4.85107
Sterimol/B4: 6.31101	Sterimol/L: 18.1012

Surface and Volume Properties
Accessible surface: 622.08	Positive charged surface: 382.078	Negative charged surface: 240.003	Volume: 339.5
Hydrophobic surface: 472.794	Hydrophilic surface: 149.286

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.