MMsINC Database Search


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MMsINC code: MMs03804090

Type: Neutral
Formula: C₁₈H₁₉N₆O₄S+

SMILES:

s1c2cc(OCC)ccc2nc1NC(=O)C[n+]1c2c([nH]c1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H18N6O4S/c1-4-28-10-5-6-11-12(7-10)29-17(20-11)21-13(25)8-24-9-19-15-14(24)16(26)23(3)18(27)22(15)2/h5-7,9H,4,8H2,1-3H3,(H,20,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2901 kcal/mol

Physical Properties
Molecular Weight: 415.454 g/mol	logS: -4.32481	SlogP: 1.8575	Reactive groups: 0

Topological Properties
Globularity: 0.0784157	Sterimol/B1: 3.29247	Sterimol/B2: 3.87444	Sterimol/B3: 5.10545
Sterimol/B4: 6.37306	Sterimol/L: 19.6326

Surface and Volume Properties
Accessible surface: 675.685	Positive charged surface: 487.43	Negative charged surface: 188.254	Volume: 361.25
Hydrophobic surface: 450.023	Hydrophilic surface: 225.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 3
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.