MMsINC Database Search


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MMsINC code: MMs00269874

Type: Neutral
Formula: C₁₅H₂₄N₄O₃S

SMILES:

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

InChI:

InChI=1/C15H24N4O3S/c1-4-5-6-7-8-19-11-12(16-15(19)23-9-10(2)20)18(3)14(22)17-13(11)21/h10,20H,4-9H2,1-3H3,(H,17,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.0707 kcal/mol

Physical Properties
Molecular Weight: 340.448 g/mol	logS: -4.61677	SlogP: 2.5023	Reactive groups: 0

Topological Properties
Globularity: 0.0644325	Sterimol/B1: 2.20644	Sterimol/B2: 4.48015	Sterimol/B3: 5.45989
Sterimol/B4: 8.20458	Sterimol/L: 15.922

Surface and Volume Properties
Accessible surface: 618.528	Positive charged surface: 456.513	Negative charged surface: 162.014	Volume: 322
Hydrophobic surface: 374.848	Hydrophilic surface: 243.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.