MMsINC Database Search


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MMsINC code: MMs03182237

Type: Neutral
Formula: C₁₅H₁₉N₅OS

SMILES:

S(CC(=O)N(Cc1ccccc1C)C)c1nc(N)cc(n1)N

InChI:

InChI=1/C15H19N5OS/c1-10-5-3-4-6-11(10)8-20(2)14(21)9-22-15-18-12(16)7-13(17)19-15/h3-7H,8-9H2,1-2H3,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3643 kcal/mol

Physical Properties
Molecular Weight: 317.417 g/mol	logS: -4.28356	SlogP: 1.96652	Reactive groups: 0

Topological Properties
Globularity: 0.0897869	Sterimol/B1: 2.31993	Sterimol/B2: 4.06947	Sterimol/B3: 4.33085
Sterimol/B4: 5.71534	Sterimol/L: 17.1944

Surface and Volume Properties
Accessible surface: 574.16	Positive charged surface: 375.81	Negative charged surface: 198.35	Volume: 302.625
Hydrophobic surface: 327.536	Hydrophilic surface: 246.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.