MMsINC Database Search


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MMsINC code: MMs00180298

Type: Neutral
Formula: C₁₈H₁₈N₄O₂S

SMILES:

S(C)c1ccc(cc1)CNc1ncc(n1C)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H18N4O2S/c1-21-17(14-4-3-5-15(10-14)22(23)24)12-20-18(21)19-11-13-6-8-16(25-2)9-7-13/h3-10,12H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9468 kcal/mol

Physical Properties
Molecular Weight: 354.434 g/mol	logS: -6.25602	SlogP: 4.9549	Reactive groups: 0

Topological Properties
Globularity: 0.042338	Sterimol/B1: 3.12377	Sterimol/B2: 3.90512	Sterimol/B3: 4.20043
Sterimol/B4: 5.91606	Sterimol/L: 19.4256

Surface and Volume Properties
Accessible surface: 613.929	Positive charged surface: 335.469	Negative charged surface: 278.46	Volume: 327.25
Hydrophobic surface: 451.651	Hydrophilic surface: 162.278

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