MMsINC Database Search


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MMsINC code: MMs01665913

Type: Neutral
Formula: C₁₇H₁₄N₄O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCN1N=Nc2c(cccc2)C1=O

InChI:

InChI=1/C17H14N4O2S2/c1-2-23-11-7-8-14-15(9-11)25-17(18-14)24-10-21-16(22)12-5-3-4-6-13(12)19-20-21/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0807 kcal/mol

Physical Properties
Molecular Weight: 370.457 g/mol	logS: -5.9404	SlogP: 4.8993	Reactive groups: 0

Topological Properties
Globularity: 0.0407339	Sterimol/B1: 3.60361	Sterimol/B2: 3.86367	Sterimol/B3: 4.05757
Sterimol/B4: 7.06003	Sterimol/L: 17.861

Surface and Volume Properties
Accessible surface: 595.165	Positive charged surface: 319.378	Negative charged surface: 275.787	Volume: 323.125
Hydrophobic surface: 466.4	Hydrophilic surface: 128.765

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