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MMsINC code: MMs00971813

Type: Tautomer
Formula: C₁₈H₁₆N₄O₃S

SMILES:

s1c-2c(cc1C(=O)NC1=NC(=O)CN1C)C(=O)N(c1c-2cccc1)CC

InChI:

InChI=1/C18H16N4O3S/c1-3-22-12-7-5-4-6-10(12)15-11(17(22)25)8-13(26-15)16(24)20-18-19-14(23)9-21(18)2/h4-8H,3,9H2,1-2H3,(H,19,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5408 kcal/mol

Physical Properties
Molecular Weight: 368.417 g/mol	logS: -5.03203	SlogP: 1.953	Reactive groups: 0

Topological Properties
Globularity: 0.0141595	Sterimol/B1: 2.06398	Sterimol/B2: 2.64862	Sterimol/B3: 3.46836
Sterimol/B4: 7.74757	Sterimol/L: 17.0186

Surface and Volume Properties
Accessible surface: 602.209	Positive charged surface: 354.783	Negative charged surface: 247.426	Volume: 324.25
Hydrophobic surface: 420.179	Hydrophilic surface: 182.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00971812
CHEMDIV-ZINC04939236