MMsINC Database Search


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MMsINC code: MMs03364655

Type: Neutral
Formula: C₁₅H₂₅N₄O₃S+

SMILES:

S(CC(O)C)c1[n+](c2c([nH]1)N(C)C(=O)NC2=O)CCCCCC

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)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.88913 kcal/mol

Physical Properties
Molecular Weight: 341.456 g/mol	logS: -4.59238	SlogP: 1.9214	Reactive groups: 0

Topological Properties
Globularity: 0.0615793	Sterimol/B1: 2.39423	Sterimol/B2: 4.46772	Sterimol/B3: 5.70913
Sterimol/B4: 8.07711	Sterimol/L: 15.7189

Surface and Volume Properties
Accessible surface: 615.987	Positive charged surface: 459.562	Negative charged surface: 156.424	Volume: 325
Hydrophobic surface: 361.29	Hydrophilic surface: 254.697

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.