MMsINC Database Search


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MMsINC code: MMs02055810

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(CC(=O)Nc1ccccc1OCC)C1=NC(=O)N2C=C(C=CC2=N1)C

InChI:

InChI=1/C18H18N4O3S/c1-3-25-14-7-5-4-6-13(14)19-16(23)11-26-17-20-15-9-8-12(2)10-22(15)18(24)21-17/h4-10H,3,11H2,1-2H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5257 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -5.19212	SlogP: 3.4207	Reactive groups: 0

Topological Properties
Globularity: 0.0100458	Sterimol/B1: 2.08875	Sterimol/B2: 2.36428	Sterimol/B3: 3.18163
Sterimol/B4: 8.88614	Sterimol/L: 19.7208

Surface and Volume Properties
Accessible surface: 645.909	Positive charged surface: 381.536	Negative charged surface: 264.373	Volume: 338.5
Hydrophobic surface: 454.34	Hydrophilic surface: 191.569

Pharmacophoric Properties
Hydrogen bond donors: 1	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.