MMsINC Database Search


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MMsINC code: MMs03725031

Type: Neutral
Formula: C₁₈H₂₃N₄O₂S+

SMILES:

S=C(Nc1cc(OC)c(OC)cc1)N1CC[N+](CC1)=C1NC=CC=C1

InChI:

InChI=1/C18H22N4O2S/c1-23-15-7-6-14(13-16(15)24-2)20-18(25)22-11-9-21(10-12-22)17-5-3-4-8-19-17/h3-8,13H,9-12H2,1-2H3,(H,20,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.795 kcal/mol

Physical Properties
Molecular Weight: 359.474 g/mol	logS: -4.08957	SlogP: 1.8003	Reactive groups: 0

Topological Properties
Globularity: 0.0306658	Sterimol/B1: 2.84041	Sterimol/B2: 3.12362	Sterimol/B3: 3.85459
Sterimol/B4: 7.17322	Sterimol/L: 19.8353

Surface and Volume Properties
Accessible surface: 624.561	Positive charged surface: 476.324	Negative charged surface: 148.237	Volume: 342.125
Hydrophobic surface: 513.636	Hydrophilic surface: 110.925

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.