MMsINC Database Search


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MMsINC code: MMs02999906

Type: Neutral
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C15H18N4O3S/c1-2-3-5-14(20)18-12-6-8-13(9-7-12)23(21,22)19-15-16-10-4-11-17-15/h4,6-11H,2-3,5H2,1H3,(H,18,20)(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.5805 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -3.99298	SlogP: 2.4061	Reactive groups: 0

Topological Properties
Globularity: 0.0353204	Sterimol/B1: 3.05764	Sterimol/B2: 4.13689	Sterimol/B3: 4.89878
Sterimol/B4: 5.10965	Sterimol/L: 18.8975

Surface and Volume Properties
Accessible surface: 580.553	Positive charged surface: 383.349	Negative charged surface: 197.204	Volume: 300.5
Hydrophobic surface: 401.413	Hydrophilic surface: 179.14

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.