MMsINC Database Search


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MMsINC code: MMs01991611

Type: Neutral
Formula: C₂₀H₁₆N₃O₃S+

SMILES:

s1cccc1-c1[nH]c2[n+](ccc(c2)C)c1NC(=O)c1cc2OCOc2cc1

InChI:

InChI=1/C20H15N3O3S/c1-12-6-7-23-17(9-12)21-18(16-3-2-8-27-16)19(23)22-20(24)13-4-5-14-15(10-13)26-11-25-14/h2-10H,11H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.635 kcal/mol

Physical Properties
Molecular Weight: 378.432 g/mol	logS: -6.3109	SlogP: 3.77132	Reactive groups: 0

Topological Properties
Globularity: 0.0520694	Sterimol/B1: 2.45232	Sterimol/B2: 3.42566	Sterimol/B3: 3.88005
Sterimol/B4: 11.1075	Sterimol/L: 16.6576

Surface and Volume Properties
Accessible surface: 616.589	Positive charged surface: 369.451	Negative charged surface: 247.139	Volume: 339.25
Hydrophobic surface: 480.044	Hydrophilic surface: 136.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.