MMsINC Database Search


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MMsINC code: MMs00269103

Type: Neutral
Formula: C₁₅H₂₄N₄O₃S

SMILES:

S(CCCO)c1nc2N(C)C(=O)NC(=O)c2n1CCCCCC

InChI:

InChI=1/C15H24N4O3S/c1-3-4-5-6-8-19-11-12(16-15(19)23-10-7-9-20)18(2)14(22)17-13(11)21/h20H,3-10H2,1-2H3,(H,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-26.6636 kcal/mol

Physical Properties
Molecular Weight: 340.448 g/mol	logS: -4.49133	SlogP: 2.5039	Reactive groups: 0

Topological Properties
Globularity: 0.0554633	Sterimol/B1: 2.15349	Sterimol/B2: 4.49269	Sterimol/B3: 5.33541
Sterimol/B4: 8.79964	Sterimol/L: 16.3143

Surface and Volume Properties
Accessible surface: 626.414	Positive charged surface: 476.179	Negative charged surface: 150.235	Volume: 321.625
Hydrophobic surface: 391.483	Hydrophilic surface: 234.931

Pharmacophoric Properties
Hydrogen bond donors: 2	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.