MMsINC Database Search


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MMsINC code: MMs03107710

Type: Neutral
Formula: C₁₇H₁₇N₅O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1cncnc1NCc1cccnc1)C

InChI:

InChI=1/C17H17N5O2S/c1-25(23,24)22-15-6-2-5-14(8-15)16-11-19-12-21-17(16)20-10-13-4-3-7-18-9-13/h2-9,11-12,22H,10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4976 kcal/mol

Physical Properties
Molecular Weight: 355.422 g/mol	logS: -3.16958	SlogP: 2.7886	Reactive groups: 0

Topological Properties
Globularity: 0.157016	Sterimol/B1: 2.3024	Sterimol/B2: 3.79412	Sterimol/B3: 6.0604
Sterimol/B4: 8.87807	Sterimol/L: 14.3818

Surface and Volume Properties
Accessible surface: 597.475	Positive charged surface: 395.046	Negative charged surface: 198.14	Volume: 320.5
Hydrophobic surface: 421.576	Hydrophilic surface: 175.899

Pharmacophoric Properties
Hydrogen bond donors: 2	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.