MMsINC Database Search


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MMsINC code: MMs03861914

Type: Neutral
Formula: C₁₈H₂₁N₄O₂S₂+

SMILES:

S(Cc1[nH]c2[n+](c1)cccn2)C(=S)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H20N4O2S2/c1-23-15-5-4-13(10-16(15)24-2)6-8-20-18(25)26-12-14-11-22-9-3-7-19-17(22)21-14/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,20,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3455 kcal/mol

Physical Properties
Molecular Weight: 389.524 g/mol	logS: -5.46222	SlogP: 2.78237	Reactive groups: 0

Topological Properties
Globularity: 0.02089	Sterimol/B1: 2.25056	Sterimol/B2: 3.25988	Sterimol/B3: 4.37262
Sterimol/B4: 7.27284	Sterimol/L: 22.5202

Surface and Volume Properties
Accessible surface: 682.331	Positive charged surface: 502.589	Negative charged surface: 179.742	Volume: 362.125
Hydrophobic surface: 460.55	Hydrophilic surface: 221.781

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 2
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.