MMsINC Database Search


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MMsINC code: MMs00303781

Type: Neutral
Formula: C₁₇H₂₅N₅O₃S

SMILES:

S(CC(=O)N1CCCC1)c1nc2N(C)C(=O)N(C)C(=O)c2n1CCCC

InChI:

InChI=1/C17H25N5O3S/c1-4-5-10-22-13-14(19(2)17(25)20(3)15(13)24)18-16(22)26-11-12(23)21-8-6-7-9-21/h4-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.88902 kcal/mol

Physical Properties
Molecular Weight: 379.485 g/mol	logS: -3.97463	SlogP: 2.3059	Reactive groups: 0

Topological Properties
Globularity: 0.0362408	Sterimol/B1: 2.09237	Sterimol/B2: 2.43218	Sterimol/B3: 4.20398
Sterimol/B4: 11.0949	Sterimol/L: 17.029

Surface and Volume Properties
Accessible surface: 654.482	Positive charged surface: 510.858	Negative charged surface: 143.624	Volume: 356
Hydrophobic surface: 488.306	Hydrophilic surface: 166.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.